1-(3-chlorophenyl)-4-[2-(1H-imidazol-1-yl)acetyl]-5-methylpiperazin-2-one

• ChemBase编号: 555172
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: N1(C(=O)CN(C(=O)Cn2cncc2)C(C1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)Cn1cncc1
• InChI: InChI=1S/C16H17ClN4O2/c1-12-8-21(14-4-2-3-13(17)7-14)16(23)10-20(12)15(22)9-19-6-5-18-11-19/h2-7,11-12H,8-10H2,1H3
• InChIKey: AYQCTOBMLJNWSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[2-(1H-imidazol-1-yl)acetyl]-5-methylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[2-(imidazol-1-yl)acetyl]-5-methylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-(1H-imidazol-1-ylacetyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.286107
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2984808
• LogD (pH = 7.4): 0.76291424
• Log P: 0.8222907
• 摩尔折射率: 86.3421 cm^3
• 极化性: 33.218647 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.95
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3