2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(quinolin-6-ylmethyl)acetamide

• ChemBase编号: 850469
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(nccc2)cc1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C26H30N4O3/c1-17-18(2)24(33-3)9-7-21(17)16-30-12-11-28-26(32)23(30)14-25(31)29-15-19-6-8-22-20(13-19)5-4-10-27-22/h4-10,13,23H,11-12,14-16H2,1-3H3,(H,28,32)(H,29,31)
• InChIKey: NLZWNRWRMWOAHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(quinolin-6-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(quinolin-6-ylmethyl)acetamide
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-(6-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.075901
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6015444
• LogD (pH = 7.4): 2.6732113
• Log P: 2.7328196
• 摩尔折射率: 127.7629 cm^3
• 极化性: 50.53094 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 3.52
• LOG S: -2.77
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6