1-methyl-4-[1-(1-{[2-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)ethyl]piperazine

• ChemBase编号: 740437
• 分子式: C20H33N3S
• 平均质量: 347.56112
• 单一同位素质量: 347.23951907
• SMILES: N1(C(C2CCN(Cc3c(SC)cccc3)CC2)C)CCN(CC1)C
• Canonical SMILES: CSc1ccccc1CN1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C20H33N3S/c1-17(23-14-12-21(2)13-15-23)18-8-10-22(11-9-18)16-19-6-4-5-7-20(19)24-3/h4-7,17-18H,8-16H2,1-3H3
• InChIKey: WWVURKRJSNVEMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0312622
• LogD (pH = 7.4): -0.10498231
• Log P: 3.2939613
• 摩尔折射率: 108.0976 cm^3
• 极化性: 42.32912 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.88
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5