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

• ChemBase编号: 629398
• 分子式: C16H23NO6
• 平均质量: 325.35692
• 单一同位素质量: 325.15253746
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CCC(CC1)(O)CO
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCC(CC1)(O)CO
• InChI: InChI=1S/C16H23NO6/c1-22-11-7-12(15(19)20)13(14(8-11)23-2)9-17-5-3-16(21,10-18)4-6-17/h7-8,18,21H,3-6,9-10H2,1-2H3,(H,19,20)
• InChIKey: KGQNOTHXBRZKAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7889664
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.9150376
• LogD (pH = 7.4): -3.06195
• Log P: -2.9148936
• 摩尔折射率: 84.6895 cm^3
• 极化性: 32.687145 Å^3
• 极化表面积: 99.46 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: 3
• Log P: 0.11
• LOG S: -1.67
• 极化表面积: 99.46 Å^2
• 可自由旋转的化学键: 6