2-(1-methyl-3-oxopiperazin-2-yl)-N-[5-(morpholin-4-yl)pentyl]acetamide

• ChemBase编号: 342504
• 分子式: C16H30N4O3
• 平均质量: 326.4344
• 单一同位素质量: 326.23179084
• SMILES: C1(C(=O)NCCN1C)CC(=O)NCCCCCN1CCOCC1
• Canonical SMILES: O=C(CC1N(C)CCNC1=O)NCCCCCN1CCOCC1
• InChI: InChI=1S/C16H30N4O3/c1-19-8-6-18-16(22)14(19)13-15(21)17-5-3-2-4-7-20-9-11-23-12-10-20/h14H,2-13H2,1H3,(H,17,21)(H,18,22)
• InChIKey: QORUSEMZIGAABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-3-oxopiperazin-2-yl)-N-[5-(morpholin-4-yl)pentyl]acetamide
• IUPAC传统名: 2-(1-methyl-3-oxopiperazin-2-yl)-N-[5-(morpholin-4-yl)pentyl]acetamide
• 别名: 2-(1-methyl-3-oxo-2-piperazinyl)-N-[5-(4-morpholinyl)pentyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.293107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.21417
• LogD (pH = 7.4): -1.4706202
• Log P: -0.9209178
• 摩尔折射率: 89.2754 cm^3
• 极化性: 34.927006 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: 0.3
• LOG S: 0.81
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8