2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]acetamide

• ChemBase编号: 480473
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(N(CC2)C)cc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C24H30N4O3/c1-27-11-9-18-13-17(7-8-20(18)27)15-26-23(29)14-21-24(30)25-10-12-28(21)16-19-5-3-4-6-22(19)31-2/h3-8,13,21H,9-12,14-16H2,1-2H3,(H,25,30)(H,26,29)
• InChIKey: CQWHGOHQRJASFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]acetamide
• 别名: 2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.014133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9917113
• LogD (pH = 7.4): 1.675264
• Log P: 1.6962544
• 摩尔折射率: 121.4974 cm^3
• 极化性: 46.238483 Å^3
• 极化表面积: 73.91 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: 3.16
• LOG S: -1.08
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6