2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 321056
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(N2C(=O)CCC2)cc1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C25H30N4O3/c1-18-4-6-20(7-5-18)17-28-14-12-26-25(32)22(28)15-23(30)27-16-19-8-10-21(11-9-19)29-13-2-3-24(29)31/h4-11,22H,2-3,12-17H2,1H3,(H,26,32)(H,27,30)
• InChIKey: HOELSTSXADJGAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• 别名: 2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.185667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.415583
• LogD (pH = 7.4): 1.4841462
• Log P: 1.548194
• 摩尔折射率: 123.2114 cm^3
• 极化性: 47.461704 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -3.0
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7