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

• ChemBase编号: 607275
• 分子式: C17H16ClN3O3
• 平均质量: 345.78024
• 单一同位素质量: 345.08801907
• SMILES: N1(C(=O)c2ncccc2O)CC(=O)N(CC1C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ncccc1O
• InChI: InChI=1S/C17H16ClN3O3/c1-11-9-21(13-6-4-12(18)5-7-13)15(23)10-20(11)17(24)16-14(22)3-2-8-19-16/h2-8,11,22H,9-10H2,1H3
• InChIKey: GAKMMMMAQSZDGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.511382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.407136
• LogD (pH = 7.4): 2.169809
• Log P: 2.4112968
• 摩尔折射率: 89.1142 cm^3
• 极化性: 34.071407 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: 2.26
• LOG S: -3.65
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2