1-cyclohexyl-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)piperidine-4-carboxamide

• ChemBase编号: 472243
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C1(NC(=O)C2CCN(CC2)C2CCCCC2)CC(=O)Nc2c1cccc2
• Canonical SMILES: O=C1CC(NC(=O)C2CCN(CC2)C2CCCCC2)c2c(N1)cccc2
• InChI: InChI=1S/C21H29N3O2/c25-20-14-19(17-8-4-5-9-18(17)22-20)23-21(26)15-10-12-24(13-11-15)16-6-2-1-3-7-16/h4-5,8-9,15-16,19H,1-3,6-7,10-14H2,(H,22,25)(H,23,26)
• InChIKey: GISYPKPIPHBSRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-(2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.499613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0289575
• LogD (pH = 7.4): -0.20260972
• Log P: 2.4395764
• 摩尔折射率: 103.3892 cm^3
• 极化性: 39.691647 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.46
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3