2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}acetamide

• ChemBase编号: 589064
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(N2CCOCC2)CCCC1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C24H36N4O3/c1-19-4-6-20(7-5-19)17-27-11-10-25-23(30)21(27)16-22(29)26-18-24(8-2-3-9-24)28-12-14-31-15-13-28/h4-7,21H,2-3,8-18H2,1H3,(H,25,30)(H,26,29)
• InChIKey: PRDGBWBJSGHWGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}acetamide
• 别名: 2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]-N-{[1-(4-morpholinyl)cyclopentyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.311921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2824366
• LogD (pH = 7.4): 1.2840668
• Log P: 1.5735562
• 摩尔折射率: 121.121 cm^3
• 极化性: 47.374496 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -0.98
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7