1-[4-(3-chlorophenyl)-2-methyl-5-oxopiperazine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 615510
• 分子式: C16H18ClN3O3
• 平均质量: 335.78542
• 单一同位素质量: 335.10366913
• SMILES: C1(C(=O)N2CC(=O)N(CC2C)c2cc(Cl)ccc2)(CC1)C(=O)N
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C16H18ClN3O3/c1-10-8-20(12-4-2-3-11(17)7-12)13(21)9-19(10)15(23)16(5-6-16)14(18)22/h2-4,7,10H,5-6,8-9H2,1H3,(H2,18,22)
• InChIKey: MZWLEFHLMRKXPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-chlorophenyl)-2-methyl-5-oxopiperazine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[4-(3-chlorophenyl)-2-methyl-5-oxopiperazine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[4-(3-chlorophenyl)-2-methyl-5-oxo-1-piperazinyl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.009441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76307034
• LogD (pH = 7.4): 0.76307034
• Log P: 0.76307034
• 摩尔折射率: 84.4313 cm^3
• 极化性: 32.85089 Å^3
• 极化表面积: 83.71 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: 1
• Log P: 0.37
• LOG S: -1.97
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3