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

• ChemBase编号: 758379
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(N2CCOCC2)CCCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C24H36N4O4/c1-31-20-6-4-5-19(15-20)17-27-10-9-25-23(30)21(27)16-22(29)26-18-24(7-2-3-8-24)28-11-13-32-14-12-28/h4-6,15,21H,2-3,7-14,16-18H2,1H3,(H,25,30)(H,26,29)
• InChIKey: QKFZKBVFOQLYMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.106244
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5979657
• LogD (pH = 7.4): 0.6493372
• Log P: 0.90246356
• 摩尔折射率: 122.543 cm^3
• 极化性: 48.136593 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.79
• LOG S: -0.21
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7