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

• ChemBase编号: 667642
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C21H27N5O/c1-24(2)11-3-12-25-15-10-23-20(25)18-8-13-26(14-9-18)21(27)19-6-4-17(16-22)5-7-19/h4-7,10,15,18H,3,8-9,11-14H2,1-2H3
• InChIKey: NRYPKDQDHRJZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)benzonitrile
• IUPAC传统名: 4-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)benzonitrile
• 别名: 4-[(4-{1-[3-(dimethylamino)propyl]-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): -2.3930688
• LogD (pH = 7.4): -0.56767756
• Log P: 1.7039117
• 摩尔折射率: 107.6243 cm^3
• 极化性: 40.52891 Å^3
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.64
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 6