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

• ChemBase ID: 567674
• Molecular Formular: C24H38N4O
• Molecular Mass: 398.58472
• Monoisotopic Mass: 398.30456186
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC1(C)CCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NC1(C)CCCCC1
• InChI: InChI=1S/C24H38N4O/c1-24(11-3-2-4-12-24)26-23(29)21-8-6-14-28(19-21)22-9-15-27(16-10-22)18-20-7-5-13-25-17-20/h5,7,13,17,21-22H,2-4,6,8-12,14-16,18-19H2,1H3,(H,26,29)
• InChIKey: REEQRGDTFZNXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.882381
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1377604
• LogD (pH = 7.4): -0.13087253
• Log P: 2.4493752
• Molar Refractivity: 118.4941 cm^3
• Polarizability: 46.502415 Å^3
• Polar Surface Area: 48.47 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: 2.73
• LOG S: -3.14
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5