O3J
- Molecular formula
- C15 H22 N2 O
- Molecular weight (g/mol)
- 246.35
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 1-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one
- SMILES
- CC(=O)N1CCN(CC1)CCCc2ccccc2
- Isomeric SMILES
- CC(=O)N1CCN(CC1)CCCc2ccccc2
- InChI
- InChI=1S/C15H22N2O/c1-14(18)17-12-10-16(11-13-17)9-5-8-15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3
- InChIKey
- XQYKCRQRBYLELO-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 2
- HBD
- 0
- TPSA (Ų)
- 23.55
- cLogP
- 1.78
- Chiral atoms
- 0
- Molar refractivity
- 73.46
- Rings
- 2
- Aromatic rings
- 1
- Fraction Csp³
- 0.53
- Formal charge
- 0
Calculated properties
QED0.808
NPScore-0.139381021
SAScore6.399496961