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

• ChemBase编号: 472406
• 分子式: C22H28F3N3OS
• 平均质量: 439.5374296
• 单一同位素质量: 439.19051819
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C22H28F3N3OS/c1-15-20(30-16(2)26-15)21(29)27(3)14-18-8-11-28(12-9-18)10-7-17-5-4-6-19(13-17)22(23,24)25/h4-6,13,18H,7-12,14H2,1-3H3
• InChIKey: NVDUUWFGUABYJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5213913
• LogD (pH = 7.4): 2.1385028
• Log P: 3.695295
• 摩尔折射率: 114.5649 cm^3
• 极化性: 42.40985 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.54
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6