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

• ChemBase编号: 484266
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C1(C(=O)N2CC(=O)N(Cc3cc(OC)ccc3)CC2)(CC1)C(=O)N
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C17H21N3O4/c1-24-13-4-2-3-12(9-13)10-19-7-8-20(11-14(19)21)16(23)17(5-6-17)15(18)22/h2-4,9H,5-8,10-11H2,1H3,(H2,18,22)
• InChIKey: RABKPKXPRAOTBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -0.34870595
• 摩尔折射率: 86.5059 cm^3
• 极化性: 33.48463 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.661804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34870595
• LogD (pH = 7.4): -0.34870595

Provided by Chembridge

• Log P: -0.96
• LOG S: -2.11
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1