2-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzonitrile

• ChemBase编号: 693090
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H20N4O/c20-14-17-4-1-2-5-18(17)19(24)23-11-3-10-22(12-13-23)15-16-6-8-21-9-7-16/h1-2,4-9H,3,10-13,15H2
• InChIKey: QSOCNZZAYLIZNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzonitrile
• IUPAC传统名: 2-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzonitrile
• 别名: 2-{[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2575257
• LogD (pH = 7.4): 1.2879103
• Log P: 1.5412145
• 摩尔折射率: 94.0226 cm^3
• 极化性: 35.531273 Å^3
• 极化表面积: 60.23 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: 0
• Log P: -0.08
• LOG S: -1.74
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3