2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(6-methylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 605916
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(ccc1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCc1cccc(n1)C
• InChI: InChI=1S/C22H26N4O2/c1-15-5-4-8-18(25-15)14-24-21(27)13-20-22(28)23-9-10-26(20)19-11-16-6-2-3-7-17(16)12-19/h2-8,19-20H,9-14H2,1H3,(H,23,28)(H,24,27)
• InChIKey: UPNNDIHCHZLUOP-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-[(6-methylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(6-methylpyridin-2-yl)methyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.939553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.61850077
• LogD (pH = 7.4): 0.8983674
• Log P: 1.0894797
• 摩尔折射率: 106.9432 cm^3
• 极化性: 41.53127 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.99
• LOG S: -2.87
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5