2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-methyl-1H-indol-1-yl)ethyl]acetamide

• ChemBase编号: 425895
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)CC1N(Cc2cc(c(cc2)OC)C)CCNC1=O
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C26H32N4O3/c1-18-14-20(8-9-24(18)33-3)17-29-12-10-28-26(32)23(29)16-25(31)27-11-13-30-19(2)15-21-6-4-5-7-22(21)30/h4-9,14-15,23H,10-13,16-17H2,1-3H3,(H,27,31)(H,28,32)
• InChIKey: AQLMCOKYTJLODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-methyl-1H-indol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-methylindol-1-yl)ethyl]acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-methyl-1H-indol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.986711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7930617
• LogD (pH = 7.4): 2.6273777
• Log P: 2.6609905
• 摩尔折射率: 129.4097 cm^3
• 极化性: 50.961704 Å^3
• 极化表面积: 75.6 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: 4.59
• LOG S: -3.86
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7