3-[(cyclopentylamino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

• ChemBase ID: 529185
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: C1(=O)C(CNC2CCCC2)(O)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNC1CCCC1
• InChI: InChI=1S/C20H30N2O2/c23-19-20(24,16-21-18-11-4-5-12-18)13-7-15-22(19)14-6-10-17-8-2-1-3-9-17/h1-3,8-9,18,21,24H,4-7,10-16H2
• InChIKey: ZGWPUEHCYLMLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclopentylamino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• IUPAC Traditional name: 3-[(cyclopentylamino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• Synonyms: 3-[(cyclopentylamino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.462103
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4453654
• LogD (pH = 7.4): 0.56710124
• Log P: 2.741529
• Molar Refractivity: 96.3187 cm^3
• Polarizability: 38.009808 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.69
• LOG S: -3.91
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7