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

• ChemBase编号: 723310
• 分子式: C20H24F3N3OS
• 平均质量: 411.4842696
• 单一同位素质量: 411.15921806
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)ncsc1
• Canonical SMILES: CN(C(=O)c1cscn1)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3OS/c1-25(19(27)18-13-28-14-24-18)12-16-6-9-26(10-7-16)8-5-15-3-2-4-17(11-15)20(21,22)23/h2-4,11,13-14,16H,5-10,12H2,1H3
• InChIKey: FHCYTXSSONINIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5204571
• LogD (pH = 7.4): 2.13748
• Log P: 3.694271
• 摩尔折射率: 105.3766 cm^3
• 极化性: 38.91438 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: 2.82
• LOG S: -4.45
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6