1-(1-benzoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 385977
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C24H30N4O2/c29-23(26-17-19-6-4-12-25-16-19)21-9-5-13-28(18-21)22-10-14-27(15-11-22)24(30)20-7-2-1-3-8-20/h1-4,6-8,12,16,21-22H,5,9-11,13-15,17-18H2,(H,26,29)
• InChIKey: NQEMKGASHHKHCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-benzoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-benzoyl-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.284659
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9951042
• LogD (pH = 7.4): -0.63193315
• Log P: 1.4505966
• Molar Refractivity: 117.7834 cm^3
• Polarizability: 45.228336 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -1.38
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5