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

• ChemBase ID: 334688
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCC1=CCCCC1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCCC1=CCCCC1
• InChI: InChI=1S/C20H27N3O2/c24-19-10-9-17(14-23(19)15-18-8-4-5-12-21-18)20(25)22-13-11-16-6-2-1-3-7-16/h4-6,8,12,17H,1-3,7,9-11,13-15H2,(H,22,25)
• InChIKey: ULNFHUGXBVFCPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.617496
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5299258
• LogD (pH = 7.4): 1.5473846
• Log P: 1.5476122
• Molar Refractivity: 97.7669 cm^3
• Polarizability: 37.767654 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: 1.71
• LOG S: -3.58
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6