2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-phenylcyclopropyl)acetamide

• ChemBase编号: 390960
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: C1(NC(=O)CC2N(Cc3cc(c(cc3)OC)OC)CCNC2=O)(CC1)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C24H29N3O4/c1-30-20-9-8-17(14-21(20)31-2)16-27-13-12-25-23(29)19(27)15-22(28)26-24(10-11-24)18-6-4-3-5-7-18/h3-9,14,19H,10-13,15-16H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: FAGONODYXBKRAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-phenylcyclopropyl)acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-phenylcyclopropyl)acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(1-phenylcyclopropyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.37386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3292379
• LogD (pH = 7.4): 1.7701193
• Log P: 1.779984
• 摩尔折射率: 117.3232 cm^3
• 极化性: 45.85753 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.82
• LOG S: -2.49
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6