1-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 748840
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: C1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)(CC1)C(=O)N
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C16H19N3O3/c1-11-2-4-12(5-3-11)19-9-8-18(10-13(19)20)15(22)16(6-7-16)14(17)21/h2-5H,6-10H2,1H3,(H2,17,21)
• InChIKey: YBMNMSSKVPUQNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.145913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25587204
• LogD (pH = 7.4): 0.25587204
• Log P: 0.25587204
• 摩尔折射率: 80.2489 cm^3
• 极化性: 30.85838 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: -0.38
• LOG S: -2.38
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3