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

• ChemBase编号: 790688
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nnn(c1)C1CN(C(=O)c2cc(cc(c2)C)C)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H27N5O3/c1-14-9-15(2)11-16(10-14)20(27)24-7-4-5-17(12-24)25-13-18(22-23-25)19(26)21-6-8-28-3/h9-11,13,17H,4-8,12H2,1-3H3,(H,21,26)
• InChIKey: CEYQYLPDWWBIBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.693323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0255413
• LogD (pH = 7.4): 2.0255222
• Log P: 2.0255418
• 摩尔折射率: 118.2194 cm^3
• 极化性: 39.798668 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: 1.99
• LOG S: -5.32
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5