N-(2-chloro-6-methylphenyl)-2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 333412
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: N1(C(=O)Nc2c(Cl)cccc2C)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)Nc1c(C)cccc1Cl)C
• InChI: InChI=1S/C17H24ClN3O2/c1-11(2)10-20-8-9-21(13(4)16(20)22)17(23)19-15-12(3)6-5-7-14(15)18/h5-7,11,13H,8-10H2,1-4H3,(H,19,23)
• InChIKey: AQUZTNMXSANILH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-6-methylphenyl)-2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(2-chloro-6-methylphenyl)-2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
• 别名: N-(2-chloro-6-methylphenyl)-4-isobutyl-2-methyl-3-oxo-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.091804
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.202164
• LogD (pH = 7.4): 3.2021558
• Log P: 3.2021642
• 摩尔折射率: 93.2064 cm^3
• 极化性: 35.222084 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.98
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3