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

• ChemBase编号: 824259
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1Cc2c(C1)cccc2)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H31N3O3/c1-16-17(2)23(31-3)9-8-20(16)15-28-11-10-26-25(30)22(28)14-24(29)27-21-12-18-6-4-5-7-19(18)13-21/h4-9,21-22H,10-15H2,1-3H3,(H,26,30)(H,27,29)
• InChIKey: RCTMYAVUUGGGEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.03313
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9337405
• LogD (pH = 7.4): 2.9132483
• Log P: 2.9634817
• 摩尔折射率: 121.5764 cm^3
• 极化性: 46.864662 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.7
• LOG S: -3.0
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5