2-ethoxy-5-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]benzoic acid

• ChemBase编号: 392651
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CCC(CC1)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C18H21N3O4/c1-2-25-16-4-3-12(11-14(16)17(23)24)15-5-8-19-18(20-15)21-9-6-13(22)7-10-21/h3-5,8,11,13,22H,2,6-7,9-10H2,1H3,(H,23,24)
• InChIKey: XWVPGRVQBHQKMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3257
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.14464791
• LogD (pH = 7.4): -1.2969826
• Log P: 1.2890947
• 摩尔折射率: 94.0534 cm^3
• 极化性: 36.41542 Å^3
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.77
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 5