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

• ChemBase编号: 493016
• 分子式: C20H27F3N6O
• 平均质量: 424.4631896
• 单一同位素质量: 424.21984417
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(C(F)(F)F)cc1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C20H27F3N6O/c1-27(2)12-9-24-19(30)18-14-29(26-25-18)17-7-10-28(11-8-17)13-15-3-5-16(6-4-15)20(21,22)23/h3-6,14,17H,7-13H2,1-2H3,(H,24,30)
• InChIKey: JEJFWUKAXPSHEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.709211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.536627
• LogD (pH = 7.4): -0.021345895
• Log P: 2.128169
• 摩尔折射率: 120.978 cm^3
• 极化性: 40.433163 Å^3
• 极化表面积: 66.29 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: 3.44
• LOG S: -3.97
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6