1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 402964
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2ccccc2)c(=O)[nH]cnc1
• Canonical SMILES: O=c1[nH]cncc1C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C17H17N3O5/c21-14-13(10-18-11-19-14)15(22)20-8-6-17(7-9-20,16(23)24)25-12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,23,24)(H,18,19,21)
• InChIKey: PYMXRDFBBCYXCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-oxo-3H-pyrimidine-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4999056
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9637908
• LogD (pH = 7.4): -3.35397
• Log P: 0.028211614
• 摩尔折射率: 86.6577 cm^3
• 极化性: 33.3234 Å^3
• 极化表面积: 108.3 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: 2
• Log P: -0.62
• LOG S: -2.48
• 极化表面积: 112.59 Å^2
• 可自由旋转的化学键: 4