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

• ChemBase编号: 842491
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: C1(C(=O)N2CC(=O)N(c3cc(OC)ccc3)CC2)(CC1)C(=O)N
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C16H19N3O4/c1-23-12-4-2-3-11(9-12)19-8-7-18(10-13(19)20)15(22)16(5-6-16)14(17)21/h2-4,9H,5-8,10H2,1H3,(H2,17,21)
• InChIKey: XPDJBUYOANXLDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41522062
• LogD (pH = 7.4): -0.41522062
• Log P: -0.41522062
• 摩尔折射率: 81.6709 cm^3
• 极化性: 31.645008 Å^3
• 极化表面积: 92.94 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: 4
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.17
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4