2-(4-methyl-1,4-diazepan-1-yl)-N-[3-(pyridin-3-yl)propyl]acetamide

• ChemBase编号: 838061
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(CC(=O)NCCCc2cnccc2)CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCCCc1cccnc1
• InChI: InChI=1S/C16H26N4O/c1-19-9-4-10-20(12-11-19)14-16(21)18-8-3-6-15-5-2-7-17-13-15/h2,5,7,13H,3-4,6,8-12,14H2,1H3,(H,18,21)
• InChIKey: VNEVIAUNCTUQPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[3-(pyridin-3-yl)propyl]acetamide
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[3-(pyridin-3-yl)propyl]acetamide
• 别名: 2-(4-methyl-1,4-diazepan-1-yl)-N-(3-pyridin-3-ylpropyl)acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -1.41
• 极化表面积: 48.47 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.614086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8659656
• LogD (pH = 7.4): -1.0346787
• Log P: 0.2319961
• 摩尔折射率: 85.5188 cm^3
• 极化性: 33.219254 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6