2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]acetamide

• ChemBase编号: 475158
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(N(CC2)C)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C25H30N4O2/c1-28-10-8-20-12-17(6-7-22(20)28)16-27-24(30)15-23-25(31)26-9-11-29(23)21-13-18-4-2-3-5-19(18)14-21/h2-7,12,21,23H,8-11,13-16H2,1H3,(H,26,31)(H,27,30)
• InChIKey: YXOZKBCZRQGBOL-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-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.217239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49886325
• LogD (pH = 7.4): 2.0188446
• Log P: 2.2422423
• 摩尔折射率: 122.769 cm^3
• 极化性: 46.52099 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -2.43
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5