4-(5-methylpyrimidin-2-yl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 382007
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(N2CC(OCCC2)CN2CCCCC2)ncc(cn1)C
• Canonical SMILES: Cc1cnc(nc1)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C16H26N4O/c1-14-10-17-16(18-11-14)20-8-5-9-21-15(13-20)12-19-6-3-2-4-7-19/h10-11,15H,2-9,12-13H2,1H3
• InChIKey: LUGPLDCXJIYLRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyrimidin-2-yl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(5-methylpyrimidin-2-yl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-(5-methylpyrimidin-2-yl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7387335
• LogD (pH = 7.4): 1.0168614
• Log P: 2.1202238
• 摩尔折射率: 85.9093 cm^3
• 极化性: 32.46014 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: 2.68
• LOG S: -2.6
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3