1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 588281
• 分子式: C15H21N3O5
• 平均质量: 323.34434
• 单一同位素质量: 323.14812079
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1cn(C)c(=O)[nH]c1=O)C(=O)O
• InChI: InChI=1S/C15H21N3O5/c1-3-5-15(13(21)22)6-4-7-18(9-15)12(20)10-8-17(2)14(23)16-11(10)19/h8H,3-7,9H2,1-2H3,(H,21,22)(H,16,19,23)
• InChIKey: SATJQEIRILKVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(1-methyl-2,4-dioxo-3H-pyrimidine-5-carbonyl)-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.184348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0634441
• LogD (pH = 7.4): -2.78508
• Log P: 0.2702074
• 摩尔折射率: 80.4868 cm^3
• 极化性: 30.952007 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.48
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 4