2-{[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]methyl}-3,5-dimethoxybenzoic acid

• ChemBase编号: 458241
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C20H24N2O5/c1-26-15-10-16(19(23)24)17(18(11-15)27-2)13-22-8-5-20(25,6-9-22)14-4-3-7-21-12-14/h3-4,7,10-12,25H,5-6,8-9,13H2,1-2H3,(H,23,24)
• InChIKey: RTFKTSABFIHFHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]methyl}-3,5-dimethoxybenzoic acid
• IUPAC传统名: 2-{[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]methyl}-3,5-dimethoxybenzoic acid
• 别名: 2-[(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methyl]-3,5-dimethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.815894
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.740689
• LogD (pH = 7.4): -1.8125485
• Log P: -1.7244693
• 摩尔折射率: 100.8529 cm^3
• 极化性: 38.864777 Å^3
• 极化表面积: 92.12 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: 7
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.38
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 6