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

• ChemBase编号: 437502
• 分子式: C22H27F3N2OS
• 平均质量: 424.5227896
• 单一同位素质量: 424.17961915
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)c(ccs1)C
• Canonical SMILES: CN(C(=O)c1sccc1C)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H27F3N2OS/c1-16-9-13-29-20(16)21(28)26(2)15-18-7-11-27(12-8-18)10-6-17-4-3-5-19(14-17)22(23,24)25/h3-5,9,13-14,18H,6-8,10-12,15H2,1-2H3
• InChIKey: NMKPILOGGVRZRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9021171
• LogD (pH = 7.4): 3.5191398
• Log P: 5.0759306
• 摩尔折射率: 112.4713 cm^3
• 极化性: 41.486305 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.67
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6