3-[({5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}amino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

• ChemBase ID: 457043
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: C1(=O)C(O)(CNCc2cc3c(nc2)CCC3)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNCc1cnc2c(c1)CCC2
• InChI: InChI=1S/C24H31N3O2/c28-23-24(29,18-25-16-20-15-21-10-4-11-22(21)26-17-20)12-6-14-27(23)13-5-9-19-7-2-1-3-8-19/h1-3,7-8,15,17,25,29H,4-6,9-14,16,18H2
• InChIKey: WPUFAWHJPYSWEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}amino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• IUPAC Traditional name: 3-[({5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}amino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• Synonyms: 3-{[(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4517145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.030545548
• LogD (pH = 7.4): 1.7472167
• Log P: 2.7752292
• Molar Refractivity: 114.8186 cm^3
• Polarizability: 44.706295 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.88
• LOG S: -3.23
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 8