1-(3-chlorophenyl)-5-methyl-4-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 759178
• 分子式: C17H16ClN3O3
• 平均质量: 345.78024
• 单一同位素质量: 345.08801907
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C17H16ClN3O3/c1-11-9-21(14-4-2-3-13(18)7-14)16(23)10-20(11)17(24)12-5-6-15(22)19-8-12/h2-8,11H,9-10H2,1H3,(H,19,22)
• InChIKey: RKEKSYAEMQPUCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-5-methyl-4-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-5-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one
• 别名: 1-(3-chlorophenyl)-5-methyl-4-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.586854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7177676
• LogD (pH = 7.4): 0.7175212
• Log P: 0.71777135
• 摩尔折射率: 90.3925 cm^3
• 极化性: 34.184032 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.16
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2