2-[(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)methyl]benzonitrile

• ChemBase编号: 834191
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: N1(Cc2c(C#N)cccc2)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C20H23N3O/c21-12-18-8-4-5-9-19(18)14-23-11-10-22(15-20(24)16-23)13-17-6-2-1-3-7-17/h1-9,20,24H,10-11,13-16H2
• InChIKey: SDCLPMOOSTWVML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)methyl]benzonitrile
• IUPAC传统名: 2-[(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)methyl]benzonitrile
• 别名: 2-[(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)methyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27772635
• LogD (pH = 7.4): 1.4531276
• Log P: 2.7119966
• 摩尔折射率: 96.9475 cm^3
• 极化性: 37.60973 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.37
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4