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

• ChemBase编号: 404100
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N(CCCCN1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCCCN1CCOCC1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H36N4O3/c1-19-5-7-20(8-6-19)18-27-12-9-24-23(29)21(27)17-22(28)25(2)10-3-4-11-26-13-15-30-16-14-26/h5-8,21H,3-4,9-18H2,1-2H3,(H,24,29)
• InChIKey: HQBGAVXELPGWEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.417635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.869828
• LogD (pH = 7.4): 0.7644783
• Log P: 1.0960841
• 摩尔折射率: 119.2249 cm^3
• 极化性: 46.260807 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -0.25
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9