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

• ChemBase编号: 412027
• 分子式: C22H27F3N2OS
• 平均质量: 424.5227896
• 单一同位素质量: 424.17961915
• SMILES: C(c1cc(CCN2CC(CN(C(=O)Cc3sccc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C)Cc1cccs1
• InChI: InChI=1S/C22H27F3N2OS/c1-26(21(28)14-20-8-4-12-29-20)15-18-6-3-10-27(16-18)11-9-17-5-2-7-19(13-17)22(23,24)25/h2,4-5,7-8,12-13,18H,3,6,9-11,14-16H2,1H3
• InChIKey: BCLPXEPTWIRYLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3672822
• LogD (pH = 7.4): 2.945188
• Log P: 4.5842314
• 摩尔折射率: 111.3827 cm^3
• 极化性: 41.755413 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.47
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7