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

• ChemBase编号: 636194
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C20H25N5O/c1-23(2)13-14-24-12-9-22-19(24)17-7-10-25(11-8-17)20(26)18-5-3-16(15-21)4-6-18/h3-6,9,12,17H,7-8,10-11,13-14H2,1-2H3
• InChIKey: HMIPWPNTLFTGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)benzonitrile
• IUPAC传统名: 4-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)benzonitrile
• 别名: 4-[(4-{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): -1.852184
• LogD (pH = 7.4): 0.112750255
• Log P: 1.6439519
• 摩尔折射率: 102.7589 cm^3
• 极化性: 38.68732 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: 0.39
• LOG S: -2.36
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 5