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

• ChemBase编号: 762602
• 分子式: C21H38N4O3
• 平均质量: 394.55142
• 单一同位素质量: 394.2943911
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(N2CCOCC2)CCCC1)CC(C)(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1CC(C)(C)C)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C21H38N4O3/c1-20(2,3)16-24-9-8-22-19(27)17(24)14-18(26)23-15-21(6-4-5-7-21)25-10-12-28-13-11-25/h17H,4-16H2,1-3H3,(H,22,27)(H,23,26)
• InChIKey: CAHFSBHZXLKQIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.398118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5657172
• LogD (pH = 7.4): 0.482652
• Log P: 0.95796573
• 摩尔折射率: 109.6095 cm^3
• 极化性: 43.3915 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: 3.07
• LOG S: 0.1
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7