3-({2-[1-(2,5-dimethylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 469343
• 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)c2c(ccc(c2)C)C)CC1)Cc1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C23H26N4O/c1-17-5-6-18(2)21(14-17)23(28)26-11-7-20(8-12-26)22-25-10-13-27(22)16-19-4-3-9-24-15-19/h3-6,9-10,13-15,20H,7-8,11-12,16H2,1-2H3
• InChIKey: BTWZGTLOFMRVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(2,5-dimethylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(2,5-dimethylbenzoyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-({2-[1-(2,5-dimethylbenzoyl)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): 2.4740906
• LogD (pH = 7.4): 3.2720215
• Log P: 3.3028548
• 摩尔折射率: 111.5563 cm^3
• 极化性: 42.03354 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.15
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4