2-[4-(methylsulfanyl)phenyl]-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]acetic acid

• ChemBase编号: 386251
• 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(SC)cc2)CCC(CC1)OCc1ncccc1
• Canonical SMILES: CSc1ccc(cc1)C(N1CCC(CC1)OCc1ccccn1)C(=O)O
• InChI: InChI=1S/C20H24N2O3S/c1-26-18-7-5-15(6-8-18)19(20(23)24)22-12-9-17(10-13-22)25-14-16-4-2-3-11-21-16/h2-8,11,17,19H,9-10,12-14H2,1H3,(H,23,24)
• InChIKey: KEWLCHVBYFFNGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylsulfanyl)phenyl]-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]acetic acid
• IUPAC传统名: [4-(methylsulfanyl)phenyl][4-(pyridin-2-ylmethoxy)piperidin-1-yl]acetic acid
• 别名: [4-(methylthio)phenyl][4-(pyridin-2-ylmethoxy)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.9918341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.043663383
• LogD (pH = 7.4): 0.042128447
• Log P: 0.049860314
• 摩尔折射率: 103.5985 cm^3
• 极化性: 40.63086 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.1
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7