1-[2-(methylamino)pyridine-3-carbonyl]-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 852067
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(c1c(nccc1)NC)N1CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCC(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-22-19-18(8-5-12-23-19)21(27)25-14-10-17(11-15-25)20(26)24-13-9-16-6-3-2-4-7-16/h2-8,12,17H,9-11,13-15H2,1H3,(H,22,23)(H,24,26)
• InChIKey: BIFPJUWDTVJZEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylamino)pyridine-3-carbonyl]-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(methylamino)pyridine-3-carbonyl]-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1-{[2-(methylamino)pyridin-3-yl]carbonyl}-N-(2-phenylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.350282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0566459
• LogD (pH = 7.4): 2.270171
• Log P: 2.2737799
• 摩尔折射率: 107.7486 cm^3
• 极化性: 40.051994 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.69
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6