1-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 401438
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2cc(N(C)C)ccc2)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C21H30N6O2/c1-15(2)13-22-20(28)19-14-27(24-23-19)17-8-10-26(11-9-17)21(29)16-6-5-7-18(12-16)25(3)4/h5-7,12,14-15,17H,8-11,13H2,1-4H3,(H,22,28)
• InChIKey: FHPBDWWTOSJEBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[3-(dimethylamino)benzoyl]-4-piperidinyl}-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9333165
• LogD (pH = 7.4): 1.9405077
• Log P: 1.9406186
• 摩尔折射率: 125.4871 cm^3
• 极化性: 42.218422 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.97
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4