2-(piperidin-1-ylmethyl)-4-(pyrimidin-4-yl)-1,4-oxazepane

• ChemBase编号: 535458
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(c2ncncc2)CC(OCCC1)CN1CCCCC1
• Canonical SMILES: C1CCN(CC1)CC1OCCCN(C1)c1ccncn1
• InChI: InChI=1S/C15H24N4O/c1-2-7-18(8-3-1)11-14-12-19(9-4-10-20-14)15-5-6-16-13-17-15/h5-6,13-14H,1-4,7-12H2
• InChIKey: ZYVDRRAFUZVCMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-ylmethyl)-4-(pyrimidin-4-yl)-1,4-oxazepane
• IUPAC传统名: 2-(piperidin-1-ylmethyl)-4-(pyrimidin-4-yl)-1,4-oxazepane
• 别名: 2-(piperidin-1-ylmethyl)-4-pyrimidin-4-yl-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5487342
• LogD (pH = 7.4): 0.3462515
• Log P: 1.5224738
• 摩尔折射率: 81.2356 cm^3
• 极化性: 30.691652 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.24
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3