2-(4-methyl-1,4-diazepan-1-yl)-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 514264
• 分子式: C18H36N4O
• 平均质量: 324.50464
• 单一同位素质量: 324.28891179
• SMILES: N1(CC(CNC(=O)CN2CCN(CCC2)C)CCC1)CC(C)C
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)CN1CCCN(CC1)C)C
• InChI: InChI=1S/C18H36N4O/c1-16(2)13-22-8-4-6-17(14-22)12-19-18(23)15-21-9-5-7-20(3)10-11-21/h16-17H,4-15H2,1-3H3,(H,19,23)
• InChIKey: DPCPQNJKIIFUEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}acetamide
• 别名: N-[(1-isobutylpiperidin-3-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.11459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.6660604
• LogD (pH = 7.4): -2.8663301
• Log P: 0.7652323
• 摩尔折射率: 97.6216 cm^3
• 极化性: 38.218754 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.26
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6