4-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]-1,4-oxazepane

• ChemBase编号: 504825
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N1CCCOCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCOCCC1)C1CCCNC1
• InChI: InChI=1S/C15H24N4O/c1-12-17-14(13-4-2-5-16-11-13)10-15(18-12)19-6-3-8-20-9-7-19/h10,13,16H,2-9,11H2,1H3
• InChIKey: BNILQERTVPXMOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]-1,4-oxazepane
• IUPAC传统名: 4-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]-1,4-oxazepane
• 别名: 4-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8980753
• LogD (pH = 7.4): -0.74013203
• Log P: 1.526863
• 摩尔折射率: 80.8978 cm^3
• 极化性: 30.536295 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.26
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 2