1-(3-oxo-4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxamide

• ChemBase编号: 832339
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: C1(C(=O)N2CC(=O)N(CC2)c2ccccc2)(CC1)C(=O)N
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C15H17N3O3/c16-13(20)15(6-7-15)14(21)17-8-9-18(12(19)10-17)11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,16,20)
• InChIKey: WKERYCMGGLFAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-oxo-4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(3-oxo-4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
• 别名: 1-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.13595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25754935
• LogD (pH = 7.4): -0.25754935
• Log P: -0.25754935
• 摩尔折射率: 75.2077 cm^3
• 极化性: 29.100483 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: -0.84
• LOG S: -1.89
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3