1-cycloheptyl-6-oxo-N-[3-(pyridin-3-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 340906
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(CC(C(=O)NCCCc2cnccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCCc1cccnc1
• InChI: InChI=1S/C21H31N3O2/c25-20-12-11-18(16-24(20)19-9-3-1-2-4-10-19)21(26)23-14-6-8-17-7-5-13-22-15-17/h5,7,13,15,18-19H,1-4,6,8-12,14,16H2,(H,23,26)
• InChIKey: IEZRLZUEEGXTCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.711772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2754345
• LogD (pH = 7.4): 2.3665595
• Log P: 2.3678906
• Molar Refractivity: 101.9873 cm^3
• Polarizability: 39.85179 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: 2.52
• LOG S: -4.19
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6