2-(azepan-1-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide

• ChemBase编号: 438876
• 分子式: C19H36N4O
• 平均质量: 336.51534
• 单一同位素质量: 336.28891179
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CN2CCCCCC2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)CN1CCCCCC1
• InChI: InChI=1S/C19H36N4O/c1-21-13-8-18(9-14-21)23-12-6-7-17(15-23)20-19(24)16-22-10-4-2-3-5-11-22/h17-18H,2-16H2,1H3,(H,20,24)
• InChIKey: ZLWPGZQQAYONAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• 别名: 2-(1-azepanyl)-N-(1'-methyl-1,4'-bipiperidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.87783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.1999116
• LogD (pH = 7.4): -1.9000072
• Log P: 0.8908362
• 摩尔折射率: 100.216 cm^3
• 极化性: 39.330006 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -0.56
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4