4-hydroxy-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid

• ChemBase编号: 531043
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)O)c(nc(nc1)C(C)C)C
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C15H21N3O4/c1-9(2)12-16-8-11(10(3)17-12)13(19)18-6-4-15(22,5-7-18)14(20)21/h8-9,22H,4-7H2,1-3H3,(H,20,21)
• InChIKey: DKKRAZSJEYPJMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1140234
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3318543
• LogD (pH = 7.4): -3.4303575
• Log P: -0.22312975
• 摩尔折射率: 79.8601 cm^3
• 极化性: 30.144966 Å^3
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.17
• LOG S: -1.75
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 3