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

• ChemBase编号: 819219
• 分子式: C19H36N4O3
• 平均质量: 368.51414
• 单一同位素质量: 368.27874103
• SMILES: C1(C(=O)NCCN1CCC(C)C)CC(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCC(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C19H36N4O3/c1-15(2)5-7-22-8-6-20-18(25)16(22)13-17(24)21-14-19(3,4)23-9-11-26-12-10-23/h15-16H,5-14H2,1-4H3,(H,20,25)(H,21,24)
• InChIKey: GBIWRXLHETUQDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.422212
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.896695
• LogD (pH = 7.4): -0.061829083
• Log P: 0.36526093
• 摩尔折射率: 102.6436 cm^3
• 极化性: 40.43834 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.54
• LOG S: 0.21
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7