4-{[6-hydroxy-4-(oxan-4-yl)-1,4-diazepan-1-yl]methyl}benzonitrile

• ChemBase编号: 634818
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(CC(CN(Cc2ccc(C#N)cc2)CC1)O)C1CCOCC1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCN(CC(C1)O)C1CCOCC1
• InChI: InChI=1S/C18H25N3O2/c19-11-15-1-3-16(4-2-15)12-20-7-8-21(14-18(22)13-20)17-5-9-23-10-6-17/h1-4,17-18,22H,5-10,12-14H2
• InChIKey: HHUIOZFZJRQXTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.515167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4709363
• LogD (pH = 7.4): -1.09917
• Log P: 0.9487095
• 摩尔折射率: 90.8104 cm^3
• 极化性: 35.31841 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.6
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3