6-oxo-1-(3-phenylpropyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 358654
• Molecular Formular: C26H33N3O2
• Molecular Mass: 419.55912
• Monoisotopic Mass: 419.25727731
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(N3CCCC3)ccc2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C26H33N3O2/c30-25-14-13-23(20-29(25)17-7-11-21-8-2-1-3-9-21)26(31)27-19-22-10-6-12-24(18-22)28-15-4-5-16-28/h1-3,6,8-10,12,18,23H,4-5,7,11,13-17,19-20H2,(H,27,31)
• InChIKey: RWAAAYLYTMZDRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-(3-phenylpropyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 6-oxo-1-(3-phenylpropyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: 6-oxo-1-(3-phenylpropyl)-N-[3-(1-pyrrolidinyl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.678097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.486621
• LogD (pH = 7.4): 3.578728
• Log P: 3.5800383
• Molar Refractivity: 125.1112 cm^3
• Polarizability: 47.805435 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.98
• LOG S: -5.72
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8