2-chloro-N-{[1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 773292
• 分子式: C18H19ClN4O4
• 平均质量: 390.82086
• 单一同位素质量: 390.10948279
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H19ClN4O4/c19-14-6-2-1-5-12(14)15(24)20-8-11-4-3-7-23(10-11)17(26)13-9-21-18(27)22-16(13)25/h1-2,5-6,9,11H,3-4,7-8,10H2,(H,20,24)(H2,21,22,25,27)
• InChIKey: BFXCEHFNPAVBIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 2-chloro-N-{[1-(2,4-dioxo-1,3-dihydropyrimidine-5-carbonyl)piperidin-3-yl]methyl}benzamide
• 别名: 2-chloro-N-({1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]piperidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.97378
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.3626181
• LogD (pH = 7.4): 0.3514587
• Log P: 0.3627626
• 摩尔折射率: 98.6793 cm^3
• 极化性: 37.36811 Å^3
• 极化表面积: 107.61 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: 4
• 质子供体: 3
• Log P: -0.06
• LOG S: -3.31
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 4