6-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)pyridine-2-carbonitrile

• ChemBase编号: 769103
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: N1(c2nc(C#N)ccc2)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: N#Cc1cccc(n1)N1CCN(CC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C18H20N4O/c19-11-16-7-4-8-18(20-16)22-10-9-21(13-17(23)14-22)12-15-5-2-1-3-6-15/h1-8,17,23H,9-10,12-14H2
• InChIKey: GJKXFARVQSSNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)pyridine-2-carbonitrile
• IUPAC传统名: 6-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)pyridine-2-carbonitrile
• 别名: 6-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.498995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12785606
• LogD (pH = 7.4): 1.6397227
• Log P: 2.641279
• 摩尔折射率: 90.618 cm^3
• 极化性: 34.46637 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: 1.37
• LOG S: -1.88
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3