2-ethoxy-5-{2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}benzoic acid

• ChemBase编号: 764066
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CCC(CC1)CO
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCC(CC1)CO
• InChI: InChI=1S/C19H23N3O4/c1-2-26-17-4-3-14(11-15(17)18(24)25)16-5-8-20-19(21-16)22-9-6-13(12-23)7-10-22/h3-5,8,11,13,23H,2,6-7,9-10,12H2,1H3,(H,24,25)
• InChIKey: ZCNYONMZYBCGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}benzoic acid
• IUPAC传统名: 2-ethoxy-5-{2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}benzoic acid
• 别名: 2-ethoxy-5-{2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.326284
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6052687
• LogD (pH = 7.4): -0.8363623
• Log P: 1.7491081
• 摩尔折射率: 98.8714 cm^3
• 极化性: 38.254025 Å^3
• 极化表面积: 95.78 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: 6
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.11
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 6