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

• ChemBase编号: 478989
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2cc([nH]c2cc1)C)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C23H32N4O2/c1-16-11-19-12-18(7-8-20(19)26-16)14-25-22(28)13-21-23(29)24-9-10-27(21)15-17-5-3-2-4-6-17/h7-8,11-12,17,21,26H,2-6,9-10,13-15H2,1H3,(H,24,29)(H,25,28)
• InChIKey: QHWDZGQBRYSWSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(2-methyl-1H-indol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(2-methyl-1H-indol-5-yl)methyl]acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-[(2-methyl-1H-indol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.403702
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.16597845
• LogD (pH = 7.4): 1.8844752
• Log P: 2.3941267
• 摩尔折射率: 114.6646 cm^3
• 极化性: 45.563625 Å^3
• 极化表面积: 77.23 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: 3
• 质子供体: 3
• Log P: 4.23
• LOG S: -3.38
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6