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

• ChemBase编号: 505083
• 分子式: C19H36N4O3
• 平均质量: 368.51414
• 单一同位素质量: 368.27874103
• SMILES: C(C1C(=O)NCCN1CCC(C)C)C(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(CCCN1CCOCC1)C)C
• InChI: InChI=1S/C19H36N4O3/c1-16(2)5-9-23-10-6-20-19(25)17(23)15-18(24)21(3)7-4-8-22-11-13-26-14-12-22/h16-17H,4-15H2,1-3H3,(H,20,25)
• InChIKey: GUJZEELLKNNWFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.516806
• LogD (pH = 7.4): -0.5308225
• Log P: -0.048254948
• 摩尔折射率: 103.3487 cm^3
• 极化性: 40.43834 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: 2.42
• LOG S: 0.43
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8