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

• ChemBase编号: 661180
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(N1CCC(C(=O)NCCc2ccccc2)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-22-19-15-18(8-12-23-19)21(27)25-13-9-17(10-14-25)20(26)24-11-7-16-5-3-2-4-6-16/h2-6,8,12,15,17H,7,9-11,13-14H2,1H3,(H,22,23)(H,24,26)
• InChIKey: GVEINSHPWKJGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylamino)pyridine-4-carbonyl]-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(methylamino)pyridine-4-carbonyl]-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1-[2-(methylamino)isonicotinoyl]-N-(2-phenylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.6225249
• Log P: 1.6237799
• 摩尔折射率: 107.7486 cm^3
• 极化性: 40.050587 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
• Acid pKa: 15.373618
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5345289

Provided by Chembridge

• Log P: 1.26
• LOG S: -2.95
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2