N-(2,4-dichloro-3-methylphenyl)-3-oxo-2-(propan-2-yl)piperazine-1-carboxamide

• ChemBase编号: 361721
• 分子式: C15H19Cl2N3O2
• 平均质量: 344.23626
• 单一同位素质量: 343.08543222
• SMILES: C(=O)(N1C(C(=O)NCC1)C(C)C)Nc1c(c(c(cc1)Cl)C)Cl
• Canonical SMILES: CC(C1C(=O)NCCN1C(=O)Nc1ccc(c(c1Cl)C)Cl)C
• InChI: InChI=1S/C15H19Cl2N3O2/c1-8(2)13-14(21)18-6-7-20(13)15(22)19-11-5-4-10(16)9(3)12(11)17/h4-5,8,13H,6-7H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: NLLCFZVKWLWADL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dichloro-3-methylphenyl)-3-oxo-2-(propan-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2,4-dichloro-3-methylphenyl)-2-isopropyl-3-oxopiperazine-1-carboxamide
• 别名: N-(2,4-dichloro-3-methylphenyl)-2-isopropyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.917422
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2257247
• LogD (pH = 7.4): 3.2257123
• Log P: 3.2257247
• 摩尔折射率: 88.3659 cm^3
• 极化性: 33.47309 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.45
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2