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

• ChemBase ID: 856078
• Molecular Formular: C22H28ClN5O
• Molecular Mass: 413.94362
• Monoisotopic Mass: 413.19823822
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(c2ncccc2Cl)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncccc1Cl)NCc1cccnc1
• InChI: InChI=1S/C22H28ClN5O/c23-20-6-2-10-25-21(20)27-12-7-19(8-13-27)28-11-3-5-18(16-28)22(29)26-15-17-4-1-9-24-14-17/h1-2,4,6,9-10,14,18-19H,3,5,7-8,11-13,15-16H2,(H,26,29)
• InChIKey: NSCGFTQPUIVKJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(3-chloropyridin-2-yl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.939317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2436227
• LogD (pH = 7.4): 0.15841843
• Log P: 2.2414777
• Molar Refractivity: 116.3016 cm^3
• Polarizability: 44.52611 Å^3
• Polar Surface Area: 61.36 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: 2.21
• LOG S: -2.81
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5