3-{[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]methyl}benzonitrile

• ChemBase编号: 727263
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: N1(CC(CN(Cc2cc(C#N)ccc2)CC1)O)c1ccncc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC(C1)O)c1ccncc1
• InChI: InChI=1S/C18H20N4O/c19-11-15-2-1-3-16(10-15)12-21-8-9-22(14-18(23)13-21)17-4-6-20-7-5-17/h1-7,10,18,23H,8-9,12-14H2
• InChIKey: NQQZCVKVFDHCIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]methyl}benzonitrile
• 别名: 3-[(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)methyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.501634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6560779
• LogD (pH = 7.4): 0.23688962
• Log P: 1.6609712
• 摩尔折射率: 90.6765 cm^3
• 极化性: 34.45354 Å^3
• 极化表面积: 63.39 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: 1
• Log P: 0.94
• LOG S: -1.51
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3