N-(pyridin-2-ylmethyl)-1-{1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase ID: 380844
• Molecular Formular: C25H35N5O
• Molecular Mass: 421.5783
• Monoisotopic Mass: 421.28416077
• SMILES: N1(C(Cc2cnccc2)C)CCC(N2CCC(C(=O)NCc3ncccc3)CC2)CC1
• Canonical SMILES: CC(N1CCC(CC1)N1CCC(CC1)C(=O)NCc1ccccn1)Cc1cccnc1
• InChI: InChI=1S/C25H35N5O/c1-20(17-21-5-4-11-26-18-21)29-15-9-24(10-16-29)30-13-7-22(8-14-30)25(31)28-19-23-6-2-3-12-27-23/h2-6,11-12,18,20,22,24H,7-10,13-17,19H2,1H3,(H,28,31)
• InChIKey: UKDJOMJHWHCTHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)-1-{1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)-1-{1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}piperidine-4-carboxamide
• Synonyms: 1'-[1-methyl-2-(3-pyridinyl)ethyl]-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7198925
• LogD (pH = 7.4): -1.165924
• Log P: 1.5071292
• Molar Refractivity: 124.103 cm^3
• Polarizability: 48.48241 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.39
• LOG S: -2.81
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7