5-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)pyridine-2-carbonitrile

• ChemBase编号: 562115
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(C2CN(C(=O)c3cnc(C#N)cc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C19H24N6O/c1-23(2)10-11-24-9-7-21-18(24)16-4-3-8-25(14-16)19(26)15-5-6-17(12-20)22-13-15/h5-7,9,13,16H,3-4,8,10-11,14H2,1-2H3
• InChIKey: GGGVXRLMDJHIDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)pyridine-2-carbonitrile
• IUPAC传统名: 5-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)pyridine-2-carbonitrile
• 别名: 5-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.516745
• LogD (pH = 7.4): -0.5612718
• Log P: 0.96803725
• 摩尔折射率: 100.076 cm^3
• 极化性: 37.80549 Å^3
• 极化表面积: 78.05 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: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -3.02
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 5