2-(2,3-dihydro-1-benzofuran-7-yl)-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 686903
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(C(N2CCC(CC2)(c2cnccc2)O)C(=O)O)c2OCCc2ccc1
• Canonical SMILES: OC(=O)C(c1cccc2c1OCC2)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C20H22N2O4/c23-19(24)17(16-5-1-3-14-6-12-26-18(14)16)22-10-7-20(25,8-11-22)15-4-2-9-21-13-15/h1-5,9,13,17,25H,6-8,10-12H2,(H,23,24)
• InChIKey: UDOIJZYMILYWIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1-benzofuran-7-yl)-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: 2,3-dihydro-1-benzofuran-7-yl[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid
• 别名: 2,3-dihydro-1-benzofuran-7-yl(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.057241
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5182031
• LogD (pH = 7.4): -1.5118204
• Log P: -1.5009284
• 摩尔折射率: 96.273 cm^3
• 极化性: 37.395927 Å^3
• 极化表面积: 82.89 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: 6
• 质子供体: 2
• Log P: 0.52
• LOG S: -4.3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 4