1-{[4-(methylsulfanyl)phenyl]methyl}-3-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 865217
• 分子式: C17H26N2S
• 平均质量: 290.46674
• 单一同位素质量: 290.18166984
• SMILES: N1(CC(N2CCCC2)CCC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C17H26N2S/c1-20-17-8-6-15(7-9-17)13-18-10-4-5-16(14-18)19-11-2-3-12-19/h6-9,16H,2-5,10-14H2,1H3
• InChIKey: AGIYVLPBEIUUPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(methylsulfanyl)phenyl]methyl}-3-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-{[4-(methylsulfanyl)phenyl]methyl}-3-(pyrrolidin-1-yl)piperidine
• 别名: 1-[4-(methylthio)benzyl]-3-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.24804318
• LogD (pH = 7.4): 0.84731376
• Log P: 3.4328663
• 摩尔折射率: 90.1309 cm^3
• 极化性: 35.268665 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: 3.76
• LOG S: -2.0
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3