2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 620539
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(CC(=O)N(Cc2cnccc2)C)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cccnc1)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O2/c1-25(15-16-5-4-8-23-14-16)21(27)13-20-22(28)24-9-10-26(20)19-11-17-6-2-3-7-18(17)12-19/h2-8,14,19-20H,9-13,15H2,1H3,(H,24,28)
• InChIKey: WOJDQMCBFCVALK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-methyl-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.048122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64590424
• LogD (pH = 7.4): 0.8947982
• Log P: 1.1003137
• 摩尔折射率: 107.7706 cm^3
• 极化性: 41.606754 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.65
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5