N-(3,4-dimethylphenyl)-1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-amine

• ChemBase编号: 339554
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H26N4O/c1-16-8-9-20(13-17(16)2)26-21-7-4-12-27(15-21)23(28)19-6-3-5-18(14-19)22-24-10-11-25-22/h3,5-6,8-11,13-14,21,26H,4,7,12,15H2,1-2H3,(H,24,25)
• InChIKey: AFEKICQSZHIMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[3-(1H-imidazol-2-yl)benzoyl]-3-piperidinamine

理论计算性质

Provided by Chembridge

• Log P: 3.96
• LOG S: -6.22
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 2

JChem

• 摩尔折射率: 124.5626 cm^3
• 极化性: 42.99617 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.624118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.130561
• LogD (pH = 7.4): 3.9136968
• Log P: 3.944445