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

• ChemBase编号: 457304
• 分子式: C20H25F3N4OS
• 平均质量: 426.4989096
• 单一同位素质量: 426.1701171
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(C(F)(F)F)ccc3)CCC2)C)c(nns1)C
• Canonical SMILES: CN(C(=O)c1snnc1C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N4OS/c1-14-18(29-25-24-14)19(28)26(2)12-16-6-4-9-27(13-16)10-8-15-5-3-7-17(11-15)20(21,22)23/h3,5,7,11,16H,4,6,8-10,12-13H2,1-2H3
• InChIKey: SANJPAPUWSEKOY-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-3-yl)methyl]-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N,4-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1,2,3-thiadiazole-5-carboxamide
• 别名: N,4-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-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): 0.39691204
• LogD (pH = 7.4): 2.0346348
• Log P: 3.543732
• 摩尔折射率: 109.115 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: -4.48
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6