N-(3,4-dimethylphenyl)-1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-3-amine

• ChemBase编号: 734068
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H26N4O/c1-17-5-8-20(14-18(17)2)25-21-4-3-12-26(15-21)23(28)19-6-9-22(10-7-19)27-13-11-24-16-27/h5-11,13-14,16,21,25H,3-4,12,15H2,1-2H3
• InChIKey: MLPDFVZZINKOMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-[4-(imidazol-1-yl)benzoyl]piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[4-(1H-imidazol-1-yl)benzoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1763952
• LogD (pH = 7.4): 3.7665155
• Log P: 3.801309
• 摩尔折射率: 124.4546 cm^3
• 极化性: 43.003193 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -6.18
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4