1-(3-chlorophenyl)-4-(2-hydroxypyridine-3-carbonyl)-5-methylpiperazin-2-one

• ChemBase编号: 568130
• 分子式: C17H16ClN3O3
• 平均质量: 345.78024
• 单一同位素质量: 345.08801907
• SMILES: N1(C(=O)c2c(nccc2)O)CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1cccnc1O
• InChI: InChI=1S/C17H16ClN3O3/c1-11-9-21(13-5-2-4-12(18)8-13)15(22)10-20(11)17(24)14-6-3-7-19-16(14)23/h2-8,11H,9-10H2,1H3,(H,19,23)
• InChIKey: WUBIMMPTUCWYCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-(2-hydroxypyridine-3-carbonyl)-5-methylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-(2-hydroxypyridine-3-carbonyl)-5-methylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[(2-hydroxy-3-pyridinyl)carbonyl]-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.006599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6198723
• LogD (pH = 7.4): 2.6188457
• Log P: 2.619904
• 摩尔折射率: 89.7997 cm^3
• 极化性: 34.07316 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.22
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2