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

• ChemBase编号: 786041
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(N2CC(OCCC2)CN2CCCCC2)nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C16H26N4O/c1-14-6-7-17-16(18-14)20-10-5-11-21-15(13-20)12-19-8-3-2-4-9-19/h6-7,15H,2-5,8-13H2,1H3
• InChIKey: PQMPMWAKCRWRBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpyrimidin-2-yl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(4-methylpyrimidin-2-yl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-(4-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): -1.1221831
• LogD (pH = 7.4): 0.6450958
• Log P: 1.7381725
• 摩尔折射率: 85.4596 cm^3
• 极化性: 32.459194 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