3-ethyl-1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxylic acid

• ChemBase编号: 616034
• 分子式: C17H23NO3S
• 平均质量: 321.43442
• 单一同位素质量: 321.1398646
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2ccc(SC)cc2)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)Cc1ccc(cc1)SC)C(=O)O
• InChI: InChI=1S/C17H23NO3S/c1-3-17(16(20)21)9-4-10-18(12-17)15(19)11-13-5-7-14(22-2)8-6-13/h5-8H,3-4,9-12H2,1-2H3,(H,20,21)
• InChIKey: OOGWCURLIQHEHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-{[4-(methylthio)phenyl]acetyl}piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.363158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9435459
• LogD (pH = 7.4): 0.19309498
• Log P: 3.109222
• 摩尔折射率: 89.07 cm^3
• 极化性: 34.619564 Å^3
• 极化表面积: 57.61 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: 3.03
• LOG S: -4.13
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5