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

• ChemBase编号: 617328
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)C)C)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H26N4O/c1-16-9-10-18(14-17(16)2)26-19-6-5-13-27(15-19)23(28)21-8-4-3-7-20(21)22-24-11-12-25-22/h3-4,7-12,14,19,26H,5-6,13,15H2,1-2H3,(H,24,25)
• InChIKey: QUIUZSUZTQLQFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.354464
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2292852
• LogD (pH = 7.4): 3.923261
• Log P: 3.944445
• 摩尔折射率: 124.5626 cm^3
• 极化性: 43.001293 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.96
• LOG S: -5.74
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4