(1-{[3-(methylsulfanyl)phenyl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 517737
• 分子式: C22H26F3NOS
• 平均质量: 409.5081496
• 单一同位素质量: 409.16872012
• SMILES: C(c1cc(CC2(CCN(Cc3cc(SC)ccc3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)(CO)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H26F3NOS/c1-28-20-7-3-5-18(13-20)15-26-10-8-21(16-27,9-11-26)14-17-4-2-6-19(12-17)22(23,24)25/h2-7,12-13,27H,8-11,14-16H2,1H3
• InChIKey: XASOOGGPNWVOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(methylsulfanyl)phenyl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[3-(methylsulfanyl)phenyl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• 别名: {1-[3-(methylthio)benzyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2064834
• LogD (pH = 7.4): 3.9390838
• Log P: 5.155742
• 摩尔折射率: 110.9697 cm^3
• 极化性: 41.803185 Å^3
• 极化表面积: 23.47 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: 1
• Log P: 5.08
• LOG S: -5.03
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5