4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)benzonitrile

• ChemBase编号: 763670
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(C2CN(C(=O)c3ccc(C#N)cc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C20H25N5O/c1-23(2)12-13-24-11-9-22-19(24)18-4-3-10-25(15-18)20(26)17-7-5-16(14-21)6-8-17/h5-9,11,18H,3-4,10,12-13,15H2,1-2H3
• InChIKey: CWPVQWWOOUDPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)benzonitrile
• IUPAC传统名: 4-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)benzonitrile
• 别名: 4-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)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: 38.687225 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: 0.43
• LOG S: -2.4
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 5