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

• ChemBase编号: 499041
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-{[1-(cyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-{[1-(cyclohex-2-en-1-yl)-3,6-dihydro-2H-pyridin-4-yl]methyl}piperidine-4-carboxamide
• 别名: 1-acetyl-N-[(1-cyclohex-2-en-1-yl-1,2,3,6-tetrahydropyridin-4-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.857748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2878222
• LogD (pH = 7.4): -0.62185735
• Log P: 0.8158528
• 摩尔折射率: 102.225 cm^3
• 极化性: 38.838844 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.57
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4