4-[3-(diethylcarbamoyl)piperidin-1-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 388758
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(N2CC(C(=O)N(CC)CC)CCC2)c(C(=O)O)cncn1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1ncncc1C(=O)O)CC
• InChI: InChI=1S/C15H22N4O3/c1-3-18(4-2)14(20)11-6-5-7-19(9-11)13-12(15(21)22)8-16-10-17-13/h8,10-11H,3-7,9H2,1-2H3,(H,21,22)
• InChIKey: UKPOWYHZDCJHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(diethylcarbamoyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[3-(diethylcarbamoyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
• 别名: 4-{3-[(diethylamino)carbonyl]piperidin-1-yl}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.465717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41477337
• LogD (pH = 7.4): -1.9321265
• Log P: -0.1008421
• 摩尔折射率: 84.0613 cm^3
• 极化性: 30.963968 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -3.11
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5