4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 330688
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C14H21N3O3/c1-3-4-11-15-10(2)9-12(16-11)17-7-5-14(20,6-8-17)13(18)19/h9,20H,3-8H2,1-2H3,(H,18,19)
• InChIKey: OPBWLNXHOJKWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• LogD (pH = 7.4): -1.5176296
• Log P: -0.94616175
• 摩尔折射率: 75.7569 cm^3
• 极化性: 28.390985 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.3620741
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9625161

Provided by Chembridge

• Log P: 0.52
• LOG S: -1.29
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2