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

• ChemBase编号: 730038
• 分子式: C17H17N3O6
• 平均质量: 359.33338
• 单一同位素质量: 359.11173528
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1c[nH]c(=O)[nH]c1=O)Oc1ccccc1
• InChI: InChI=1S/C17H17N3O6/c21-13-12(10-18-16(25)19-13)14(22)20-8-6-17(7-9-20,15(23)24)26-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,23,24)(H2,18,19,21,25)
• InChIKey: ZLGAYANWCXHEMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.583741
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1804862
• LogD (pH = 7.4): -3.629247
• Log P: -0.26929674
• 摩尔折射率: 87.7678 cm^3
• 极化性: 33.869263 Å^3
• 极化表面积: 125.04 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: 6
• 质子供体: 3
• Log P: 0.05
• LOG S: -3.17
• 极化表面积: 132.56 Å^2
• 可自由旋转的化学键: 4