1-(1-{[2-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-2-phenylethan-1-ol

• ChemBase编号: 342596
• 分子式: C21H27NOS
• 平均质量: 341.51018
• 单一同位素质量: 341.18133549
• SMILES: N1(Cc2c(SC)cccc2)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: CSc1ccccc1CN1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C21H27NOS/c1-24-21-10-6-5-9-19(21)16-22-13-11-18(12-14-22)20(23)15-17-7-3-2-4-8-17/h2-10,18,20,23H,11-16H2,1H3
• InChIKey: HWEAOTNNINVMFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-2-phenylethan-1-ol
• IUPAC传统名: 1-(1-{[2-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-2-phenylethanol
• 别名: 1-{1-[2-(methylthio)benzyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834517
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3816837
• LogD (pH = 7.4): 3.0922086
• Log P: 4.3944216
• 摩尔折射率: 104.9397 cm^3
• 极化性: 40.92808 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.06
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6