1-(1-{[2-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-yl)piperidine

• ChemBase编号: 777327
• 分子式: C17H26N2S
• 平均质量: 290.46674
• 单一同位素质量: 290.18166984
• SMILES: N1(Cc2c(SC)cccc2)CC(N2CCCCC2)CC1
• Canonical SMILES: CSc1ccccc1CN1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C17H26N2S/c1-20-17-8-4-3-7-15(17)13-18-12-9-16(14-18)19-10-5-2-6-11-19/h3-4,7-8,16H,2,5-6,9-14H2,1H3
• InChIKey: PHVSVLDQYBWQGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-yl)piperidine
• IUPAC传统名: 1-(1-{[2-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-yl)piperidine
• 别名: 1-{1-[2-(methylthio)benzyl]pyrrolidin-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.29743528
• LogD (pH = 7.4): 1.0819831
• Log P: 3.3600721
• 摩尔折射率: 90.0873 cm^3
• 极化性: 35.269924 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.69
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4