1-[4-(3-carboxy-4-ethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 757713
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CCC(C(=O)O)CC1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C19H21N3O5/c1-2-27-16-4-3-13(11-14(16)18(25)26)15-5-8-20-19(21-15)22-9-6-12(7-10-22)17(23)24/h3-5,8,11-12H,2,6-7,9-10H2,1H3,(H,23,24)(H,25,26)
• InChIKey: YXXGKVLWRKMBBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-carboxy-4-ethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[4-(3-carboxy-4-ethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
• 别名: 1-[4-(3-carboxy-4-ethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1078787
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.6144309
• LogD (pH = 7.4): -3.6815767
• Log P: 1.8387494
• 摩尔折射率: 98.711 cm^3
• 极化性: 38.17308 Å^3
• 极化表面积: 112.85 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: 2
• Log P: 2.86
• LOG S: -3.96
• 极化表面积: 112.85 Å^2
• 可自由旋转的化学键: 6