{1-[1-(methylsulfanyl)propan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 565823
• 分子式: C18H26F3NOS
• 平均质量: 361.4653496
• 单一同位素质量: 361.16872012
• SMILES: C(c1c(CC2(CCN(CC2)C(CSC)C)CO)cccc1)(F)(F)F
• Canonical SMILES: CSCC(N1CCC(CC1)(CO)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C18H26F3NOS/c1-14(12-24-2)22-9-7-17(13-23,8-10-22)11-15-5-3-4-6-16(15)18(19,20)21/h3-6,14,23H,7-13H2,1-2H3
• InChIKey: ZIUGTHMVNCYAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(methylsulfanyl)propan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {1-[1-(methylsulfanyl)propan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {1-[1-methyl-2-(methylthio)ethyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094936
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.66758543
• LogD (pH = 7.4): 2.0573816
• Log P: 4.011996
• 摩尔折射率: 95.1429 cm^3
• 极化性: 35.95902 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.88
• LOG S: -3.52
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5