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

• ChemBase编号: 751771
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1Cc2c(C1)cccc2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H27N3O3/c1-29-21-9-5-4-8-18(21)15-26-11-10-24-23(28)20(26)14-22(27)25-19-12-16-6-2-3-7-17(16)13-19/h2-9,19-20H,10-15H2,1H3,(H,24,28)(H,25,27)
• InChIKey: XSJCGFCLJIYHHY-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-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.024809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3337429
• LogD (pH = 7.4): 1.9204799
• Log P: 1.9366388
• 摩尔折射率: 111.494 cm^3
• 极化性: 43.334824 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: 2.8
• LOG S: -2.23
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5