N,4-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 789154
• 分子式: C20H25F3N4OS
• 平均质量: 426.4989096
• 单一同位素质量: 426.1701171
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)c(nns1)C
• Canonical SMILES: CN(C(=O)c1snnc1C)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N4OS/c1-14-18(29-25-24-14)19(28)26(2)13-16-7-10-27(11-8-16)9-6-15-4-3-5-17(12-15)20(21,22)23/h3-5,12,16H,6-11,13H2,1-2H3
• InChIKey: SVGKXJDYCVEHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N,4-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-1,2,3-thiadiazole-5-carboxamide
• 别名: N,4-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3283614
• LogD (pH = 7.4): 1.9453841
• Log P: 3.502175
• 摩尔折射率: 109.2138 cm^3
• 极化性: 39.874344 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.47
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6