1-benzoyl-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]piperidine-2-carboxamide

• ChemBase编号: 417874
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)c2ccccc2)C(C(=O)NCCc2cc(=O)[nH]cn2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1ccccc1)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C19H22N4O3/c24-17-12-15(21-13-22-17)9-10-20-18(25)16-8-4-5-11-23(16)19(26)14-6-2-1-3-7-14/h1-3,6-7,12-13,16H,4-5,8-11H2,(H,20,25)(H,21,22,24)
• InChIKey: HZMNGQXIVORRAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]piperidine-2-carboxamide
• IUPAC传统名: 1-benzoyl-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]piperidine-2-carboxamide
• 别名: 1-benzoyl-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.431182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40411025
• LogD (pH = 7.4): 0.40063113
• Log P: 0.40419433
• 摩尔折射率: 98.4467 cm^3
• 极化性: 36.732887 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.95
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5