2-[4-(ethylsulfanyl)phenyl]-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 459151
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1(C(C(=O)O)c2ccc(SCC)cc2)CCC(CC1)(c1cnccc1)O
• Canonical SMILES: CCSc1ccc(cc1)C(N1CCC(CC1)(O)c1cccnc1)C(=O)O
• InChI: InChI=1S/C20H24N2O3S/c1-2-26-17-7-5-15(6-8-17)18(19(23)24)22-12-9-20(25,10-13-22)16-4-3-11-21-14-16/h3-8,11,14,18,25H,2,9-10,12-13H2,1H3,(H,23,24)
• InChIKey: XIWGDEWBCGYPRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(ethylsulfanyl)phenyl]-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: [4-(ethylsulfanyl)phenyl][4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid
• 别名: [4-(ethylthio)phenyl](4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2010463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.51749855
• LogD (pH = 7.4): -0.5142214
• Log P: -0.50029945
• 摩尔折射率: 104.0569 cm^3
• 极化性: 40.55685 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -5.36
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6