5-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid

• ChemBase编号: 864909
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CCC(NC(=O)C)CC1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCC(CC1)NC(=O)C
• InChI: InChI=1S/C20H24N4O4/c1-3-28-18-5-4-14(12-16(18)19(26)27)17-6-9-21-20(23-17)24-10-7-15(8-11-24)22-13(2)25/h4-6,9,12,15H,3,7-8,10-11H2,1-2H3,(H,22,25)(H,26,27)
• InChIKey: BEGWTSZANTVSSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid
• IUPAC传统名: 5-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid
• 别名: 5-{2-[4-(acetylamino)piperidin-1-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.3259697
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.14337845
• LogD (pH = 7.4): -1.5850091
• Log P: 1.0007961
• 摩尔折射率: 105.1547 cm^3
• 极化性: 40.691437 Å^3
• 极化表面积: 104.65 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: 2.09
• LOG S: -3.79
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 6