3-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepane-1-carbonyl]benzonitrile

• ChemBase编号: 821791
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: N1(C(=O)c2cc(C#N)ccc2)CC(CN(c2ccncc2)CC1)O
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCN(CC(C1)O)c1ccncc1
• InChI: InChI=1S/C18H18N4O2/c19-11-14-2-1-3-15(10-14)18(24)22-9-8-21(12-17(23)13-22)16-4-6-20-7-5-16/h1-7,10,17,23H,8-9,12-13H2
• InChIKey: TYTLSPIEAQMTNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.034701895
• LogD (pH = 7.4): 0.18630253
• Log P: 1.0175668
• 摩尔折射率: 91.0056 cm^3
• 极化性: 33.9283 Å^3
• 极化表面积: 80.46 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: -0.55
• LOG S: -2.66
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 2