2-ethoxy-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-4-yl]benzoic acid

• ChemBase编号: 679964
• 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)N1CC(O)CCC1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCCC(C1)O
• InChI: InChI=1S/C18H21N3O4/c1-2-25-16-6-5-12(10-14(16)17(23)24)15-7-8-19-18(20-15)21-9-3-4-13(22)11-21/h5-8,10,13,22H,2-4,9,11H2,1H3,(H,23,24)
• InChIKey: NZBSHXFXBWRELD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-4-yl]benzoic acid
• IUPAC传统名: 2-ethoxy-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-4-yl]benzoic acid
• 别名: 2-ethoxy-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-4-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3170025
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.60176545
• LogD (pH = 7.4): -0.83985835
• Log P: 1.7549436
• 摩尔折射率: 93.8326 cm^3
• 极化性: 36.415375 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: 2.3
• LOG S: -3.67
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 5