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

• ChemBase编号: 640849
• 分子式: C21H25F3N2OS
• 平均质量: 410.4962096
• 单一同位素质量: 410.16396909
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(C(F)(F)F)ccc3)CCC2)C)cscc1
• Canonical SMILES: CN(C(=O)c1cscc1)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2OS/c1-25(20(27)18-8-11-28-15-18)13-17-5-3-9-26(14-17)10-7-16-4-2-6-19(12-16)21(22,23)24/h2,4,6,8,11-12,15,17H,3,5,7,9-10,13-14H2,1H3
• InChIKey: JJILXKQEWAVFGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2778256
• LogD (pH = 7.4): 2.8777387
• Log P: 4.4716268
• 摩尔折射率: 107.5472 cm^3
• 极化性: 39.734238 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.38
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6