methyl[3-(methylsulfanyl)propyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine

• ChemBase编号: 599390
• 分子式: C20H31F3N2S
• 平均质量: 388.5337496
• 单一同位素质量: 388.21600466
• SMILES: C(c1cc(CCN2CC(CN(CCCSC)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CSCCCN(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H31F3N2S/c1-24(10-5-13-26-2)15-18-7-4-11-25(16-18)12-9-17-6-3-8-19(14-17)20(21,22)23/h3,6,8,14,18H,4-5,7,9-13,15-16H2,1-2H3
• InChIKey: ZQDOIYLXFJTPPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(methylsulfanyl)propyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• IUPAC传统名: methyl[3-(methylsulfanyl)propyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• 别名: N-methyl-3-(methylthio)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]-1-propanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.0686498
• LogD (pH = 7.4): 1.3565241
• Log P: 4.6183524
• 摩尔折射率: 107.337 cm^3
• 极化性: 40.493744 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.81
• LOG S: -4.74
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 8