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

• ChemBase编号: 824201
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1ccccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCCCc1ccccc1
• InChI: InChI=1S/C24H31N3O4/c1-30-21-11-10-19(15-22(21)31-2)17-27-14-13-26-24(29)20(27)16-23(28)25-12-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,20H,6,9,12-14,16-17H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: ZJJHVFPBXIWHHB-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-(3-phenylpropyl)acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-phenylpropyl)acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-phenylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.782903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6177084
• LogD (pH = 7.4): 2.1119633
• Log P: 2.1238806
• 摩尔折射率: 119.5784 cm^3
• 极化性: 46.58695 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.03
• LOG S: -2.37
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8