2-[2-(1H-imidazol-1-yl)ethyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 470494
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)Nc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H26N6O/c1-17-23-11-15-26(17)20-7-5-18(6-8-20)24-21(28)27-12-3-2-4-19(27)9-13-25-14-10-22-16-25/h5-8,10-11,14-16,19H,2-4,9,12-13H2,1H3,(H,24,28)
• InChIKey: MTRFZCQNOHUADG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-yl)ethyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-N-[4-(2-methylimidazol-1-yl)phenyl]piperidine-1-carboxamide
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.774986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.603
• LogD (pH = 7.4): 1.8851418
• Log P: 2.0880117
• 摩尔折射率: 120.3983 cm^3
• 极化性: 41.91882 Å^3
• 极化表面积: 67.98 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.45
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5