2-(2H-1,3-benzodioxol-5-yl)-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 432569
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(C(N2CCC(CC2)(c2cnccc2)O)C(=O)O)cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCO2)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C19H20N2O5/c22-18(23)17(13-3-4-15-16(10-13)26-12-25-15)21-8-5-19(24,6-9-21)14-2-1-7-20-11-14/h1-4,7,10-11,17,24H,5-6,8-9,12H2,(H,22,23)
• InChIKey: HAARYNZYRCIEPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: 2H-1,3-benzodioxol-5-yl[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid
• 别名: 1,3-benzodioxol-5-yl(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.7921557
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8039652
• LogD (pH = 7.4): -1.785645
• Log P: -1.765788
• 摩尔折射率: 92.2671 cm^3
• 极化性: 36.335373 Å^3
• 极化表面积: 92.12 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: 7
• 质子供体: 2
• Log P: 0.46
• LOG S: -4.26
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 4