2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide

• ChemBase编号: 384566
• 分子式: C21H38N4O3
• 平均质量: 394.55142
• 单一同位素质量: 394.2943911
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCCN1CCOCC1)C)CC1CCCCC1
• InChI: InChI=1S/C21H38N4O3/c1-23(9-5-10-24-12-14-28-15-13-24)20(26)16-19-21(27)22-8-11-25(19)17-18-6-3-2-4-7-18/h18-19H,2-17H2,1H3,(H,22,27)
• InChIKey: CUSJQLBBVKWNQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-methyl-N-[3-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.341945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2926986
• LogD (pH = 7.4): -0.20989254
• Log P: 0.45511022
• 摩尔折射率: 110.6715 cm^3
• 极化性: 43.3915 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: 0.25
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8