1-(cyclohexylmethyl)-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide

• ChemBase ID: 520969
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCCc1ncccc1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCCCc1ccccn1
• InChI: InChI=1S/C22H33N3O2/c26-21-13-12-19(17-25(21)16-18-8-2-1-3-9-18)22(27)24-15-7-5-11-20-10-4-6-14-23-20/h4,6,10,14,18-19H,1-3,5,7-9,11-13,15-17H2,(H,24,27)
• InChIKey: LITRWUCAGHUMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-6-oxo-N-[4-(2-pyridinyl)butyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.787655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.224206
• LogD (pH = 7.4): 2.5503025
• Log P: 2.5568192
• Molar Refractivity: 106.2943 cm^3
• Polarizability: 41.618412 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.52
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8