3-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)benzonitrile

• ChemBase编号: 583089
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(C2CN(C(=O)c3cc(C#N)ccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C20H25N5O/c1-23(2)11-12-24-10-8-22-19(24)18-7-4-9-25(15-18)20(26)17-6-3-5-16(13-17)14-21/h3,5-6,8,10,13,18H,4,7,9,11-12,15H2,1-2H3
• InChIKey: XXESLZWKKUCJLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)benzonitrile
• IUPAC传统名: 3-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)benzonitrile
• 别名: 3-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-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): -1.6849226
• LogD (pH = 7.4): 0.2705503
• Log P: 1.7998594
• 摩尔折射率: 102.6049 cm^3
• 极化性: 38.687084 Å^3
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.37
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 5