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

• ChemBase编号: 362968
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: N1(C(=O)Nc2cc(c(cc2)OC)Cl)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C17H24ClN3O3/c1-11(2)10-20-7-8-21(12(3)16(20)22)17(23)19-13-5-6-15(24-4)14(18)9-13/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,19,23)
• InChIKey: FQUHKFZEMNCQKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.599841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5310714
• LogD (pH = 7.4): 2.5310712
• Log P: 2.5310714
• 摩尔折射率: 94.6284 cm^3
• 极化性: 36.009693 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.97
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4