1-acetyl-N-{[1-(cyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}piperidine-4-carboxamide

• ChemBase ID: 499041
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(C(=O)C)CCC(C(=O)NCC2=CCN(C3C=CCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)NCC1=CCN(CC1)C1CCCC=C1
• InChI: InChI=1S/C20H31N3O2/c1-16(24)22-13-9-18(10-14-22)20(25)21-15-17-7-11-23(12-8-17)19-5-3-2-4-6-19/h3,5,7,18-19H,2,4,6,8-15H2,1H3,(H,21,25)
• InChIKey: VNSJAJSNVOMXKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-{[1-(cyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-acetyl-N-{[1-(cyclohex-2-en-1-yl)-3,6-dihydro-2H-pyridin-4-yl]methyl}piperidine-4-carboxamide
• Synonyms: 1-acetyl-N-[(1-cyclohex-2-en-1-yl-1,2,3,6-tetrahydropyridin-4-yl)methyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.857748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2878222
• LogD (pH = 7.4): -0.62185735
• Log P: 0.8158528
• Molar Refractivity: 102.225 cm^3
• Polarizability: 38.838844 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.54
• LOG S: -2.57
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4