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

• ChemBase编号: 427482
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1[nH]c2c(c1)cc(cc2)OC)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H28N4O3/c1-32-21-6-7-22-18(13-21)10-19(28-22)15-27-24(30)14-23-25(31)26-8-9-29(23)20-11-16-4-2-3-5-17(16)12-20/h2-7,10,13,20,23,28H,8-9,11-12,14-15H2,1H3,(H,26,31)(H,27,30)
• InChIKey: YBZKMDZFKVNCEI-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-[(5-methoxy-1H-indol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.221281
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.20846274
• LogD (pH = 7.4): 1.7243232
• Log P: 1.9554019
• 摩尔折射率: 122.458 cm^3
• 极化性: 48.38547 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 2.99
• LOG S: -3.27
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5