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

• ChemBase编号: 651691
• 分子式: C16H30N4O3
• 平均质量: 326.4344
• 单一同位素质量: 326.23179084
• SMILES: C(C1C(=O)NCCN1C)C(=O)N(CCCCN1CCOCC1)C
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)N(CCCCN1CCOCC1)C
• InChI: InChI=1S/C16H30N4O3/c1-18-8-5-17-16(22)14(18)13-15(21)19(2)6-3-4-7-20-9-11-23-12-10-20/h14H,3-13H2,1-2H3,(H,17,22)
• InChIKey: PMERHYKYMGBTOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.366884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.049353
• LogD (pH = 7.4): -1.4650965
• Log P: -1.1418104
• 摩尔折射率: 89.5711 cm^3
• 极化性: 34.927006 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: 1.41
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7