3-({4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}methyl)benzonitrile

• ChemBase编号: 394862
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N#Cc1cc(CN2CCC(CN(C)C)(O)CCC2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C17H25N3O/c1-19(2)14-17(21)7-4-9-20(10-8-17)13-16-6-3-5-15(11-16)12-18/h3,5-6,11,21H,4,7-10,13-14H2,1-2H3
• InChIKey: UNGKCZKVMFCEQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}methyl)benzonitrile
• IUPAC传统名: 3-({4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}methyl)benzonitrile
• 别名: 3-({4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}methyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 14.370424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5325646
• LogD (pH = 7.4): -1.4680978
• Log P: 1.5485743
• 摩尔折射率: 86.5999 cm^3
• 极化性: 33.525303 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: 0.77
• LOG S: -1.21
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4