1-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 752072
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2cc(cc(c2)C)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H27N5O3/c1-14-10-15(2)12-16(11-14)20(27)24-7-4-17(5-8-24)25-13-18(22-23-25)19(26)21-6-9-28-3/h10-13,17H,4-9H2,1-3H3,(H,21,26)
• InChIKey: SFRYZHILBWHUGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(3,5-dimethylbenzoyl)-4-piperidinyl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.695523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5681382
• LogD (pH = 7.4): 1.5681194
• Log P: 1.5681388
• 摩尔折射率: 118.4402 cm^3
• 极化性: 39.798733 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -5.34
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5