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

• ChemBase ID: 322189
• Molecular Formular: C23H36N4O
• Molecular Mass: 384.55814
• Monoisotopic Mass: 384.28891179
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CC1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CC1CCCC1)NCc1ccccn1
• InChI: InChI=1S/C23H36N4O/c28-23(25-16-21-9-3-4-12-24-21)20-8-5-13-27(18-20)22-10-14-26(15-11-22)17-19-6-1-2-7-19/h3-4,9,12,19-20,22H,1-2,5-8,10-11,13-18H2,(H,25,28)
• InChIKey: XEQOSKOABJBWML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.363328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8021955
• LogD (pH = 7.4): -1.4740437
• Log P: 2.1207144
• Molar Refractivity: 113.4635 cm^3
• Polarizability: 44.65909 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -3.22
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6