N-[2-(azepan-1-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 489351
• 分子式: C20H38N4O2
• 平均质量: 366.54132
• 单一同位素质量: 366.29947648
• SMILES: C(C1N(C(C)C)CCNC1=O)C(=O)N(CCN1CCCCCC1)C(C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)CCN1CCCCCC1)C(C)C
• InChI: InChI=1S/C20H38N4O2/c1-16(2)23-12-9-21-20(26)18(23)15-19(25)24(17(3)4)14-13-22-10-7-5-6-8-11-22/h16-18H,5-15H2,1-4H3,(H,21,26)
• InChIKey: JBSRVFQWNVVKAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-isopropyl-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-(2-azepan-1-ylethyl)-N-isopropyl-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.3996315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2773015
• LogD (pH = 7.4): -0.432404
• Log P: 1.3410684
• 摩尔折射率: 106.0644 cm^3
• 极化性: 41.57734 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.11
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7