1-(cyclohexylmethyl)-6-oxo-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 623564
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1cnccc1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCc1cccnc1
• InChI: InChI=1S/C20H29N3O2/c24-19-9-8-18(15-23(19)14-17-5-2-1-3-6-17)20(25)22-12-10-16-7-4-11-21-13-16/h4,7,11,13,17-18H,1-3,5-6,8-10,12,14-15H2,(H,22,25)
• InChIKey: ISNCCGSVEAJOCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-6-oxo-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-6-oxo-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-6-oxo-N-[2-(3-pyridinyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.656205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7028742
• LogD (pH = 7.4): 1.7924604
• Log P: 1.793766
• Molar Refractivity: 97.5161 cm^3
• Polarizability: 38.01079 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -3.46
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6