N-(2-methoxyethyl)-1-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 767123
• 分子式: C20H24F3N5O3
• 平均质量: 439.4314696
• 单一同位素质量: 439.18312431
• SMILES: c1(nnn(c1)C1CN(C(=O)Cc2cc(C(F)(F)F)ccc2)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N5O3/c1-31-9-7-24-19(30)17-13-28(26-25-17)16-6-3-8-27(12-16)18(29)11-14-4-2-5-15(10-14)20(21,22)23/h2,4-5,10,13,16H,3,6-9,11-12H2,1H3,(H,24,30)
• InChIKey: CCNHZSLQFYTJSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-3-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-1-(1-{[3-(trifluoromethyl)phenyl]acetyl}-3-piperidinyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8567125
• LogD (pH = 7.4): 1.8566933
• Log P: 1.8567129
• 摩尔折射率: 118.1621 cm^3
• 极化性: 39.531574 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -5.5
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6