3-ethyl-1-{[2-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 513074
• 分子式: C16H23NO2S
• 平均质量: 293.42432
• 单一同位素质量: 293.14494998
• SMILES: C1(C(=O)O)(CN(Cc2c(SC)cccc2)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1ccccc1SC)C(=O)O
• InChI: InChI=1S/C16H23NO2S/c1-3-16(15(18)19)9-6-10-17(12-16)11-13-7-4-5-8-14(13)20-2/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,18,19)
• InChIKey: RAHUWVLNOXFYTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.647989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.037385
• LogD (pH = 7.4): 1.0405174
• Log P: 1.0415382
• 摩尔折射率: 84.6895 cm^3
• 极化性: 33.09159 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 3.4
• LOG S: -6.31
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5