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

• ChemBase编号: 549810
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1ccccc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCCc1ccccc1
• InChI: InChI=1S/C23H29N3O3/c1-29-21-12-6-5-11-19(21)17-26-15-14-25-23(28)20(26)16-22(27)24-13-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12,20H,7,10,13-17H2,1H3,(H,24,27)(H,25,28)
• InChIKey: JHHUHHZJUHPWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-phenylpropyl)acetamide
• IUPAC传统名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-phenylpropyl)acetamide
• 别名: 2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-phenylpropyl)acetamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.629395
• LogD (pH = 7.4): 2.2628589
• Log P: 2.2815518
• 摩尔折射率: 113.1152 cm^3
• 极化性: 44.066994 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.048094
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 3.29
• LOG S: -2.24
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2