6-[6-hydroxy-4-(oxan-4-yl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 652752
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(c2nc(C#N)ccc2)CC(CN(CC1)C1CCOCC1)O
• Canonical SMILES: N#Cc1cccc(n1)N1CCN(CC(C1)O)C1CCOCC1
• InChI: InChI=1S/C16H22N4O2/c17-10-13-2-1-3-16(18-13)20-7-6-19(11-15(21)12-20)14-4-8-22-9-5-14/h1-3,14-15,21H,4-9,11-12H2
• InChIKey: JOOCDJKJLZXUJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[6-hydroxy-4-(oxan-4-yl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[6-hydroxy-4-(oxan-4-yl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile
• 别名: 6-[6-hydroxy-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.499099
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2565677
• LogD (pH = 7.4): -0.61023015
• Log P: 0.87799203
• 摩尔折射率: 84.4809 cm^3
• 极化性: 32.214073 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.12
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 2