1-({3-[(4,6-dimethylpyridin-2-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide

• ChemBase编号: 571014
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(Nc1nc(cc(c1)C)C)c1cc(CN2CC(C(=O)N)CCC2)ccc1
• Canonical SMILES: Cc1cc(nc(c1)C)NC(=O)c1cccc(c1)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C21H26N4O2/c1-14-9-15(2)23-19(10-14)24-21(27)17-6-3-5-16(11-17)12-25-8-4-7-18(13-25)20(22)26/h3,5-6,9-11,18H,4,7-8,12-13H2,1-2H3,(H2,22,26)(H,23,24,27)
• InChIKey: GTXCIAHOFWWYNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(4,6-dimethylpyridin-2-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-({3-[(4,6-dimethylpyridin-2-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• 别名: 1-(3-{[(4,6-dimethylpyridin-2-yl)amino]carbonyl}benzyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.129493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2881289
• LogD (pH = 7.4): 1.5051609
• Log P: 2.4501796
• 摩尔折射率: 107.9736 cm^3
• 极化性: 40.460983 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.99
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5