N-(2,3-dihydro-1H-inden-2-yl)-2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 531972
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1Cc2c(C1)cccc2)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H29N3O4/c1-30-20-8-7-18(22(13-20)31-2)15-27-10-9-25-24(29)21(27)14-23(28)26-19-11-16-5-3-4-6-17(16)12-19/h3-8,13,19,21H,9-12,14-15H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: FRTMQADDLCBIKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.780414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.403144
• LogD (pH = 7.4): 1.7715036
• Log P: 1.7789675
• 摩尔折射率: 117.9572 cm^3
• 极化性: 45.856205 Å^3
• 极化表面积: 79.9 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: 2.89
• LOG S: -2.12
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5