2-(4-methylphenyl)-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 390619
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2ccc(cc2)C)CC1)Cc1cnccc1
• Canonical SMILES: Cc1ccc(cc1)CC(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C23H26N4O/c1-18-4-6-19(7-5-18)15-22(28)26-12-8-21(9-13-26)23-25-11-14-27(23)17-20-3-2-10-24-16-20/h2-7,10-11,14,16,21H,8-9,12-13,15,17H2,1H3
• InChIKey: AKHVIMZSJFUQFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenyl)-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-methylphenyl)-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 3-[(2-{1-[(4-methylphenyl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9408348
• LogD (pH = 7.4): 2.7387657
• Log P: 2.7695987
• 摩尔折射率: 110.5665 cm^3
• 极化性: 42.329826 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.33
• LOG S: -2.62
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5