2-(2-ethyl-1H-imidazol-1-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 744441
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)Cn2c(ncc2)CC)CC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H25N5O/c1-3-17-21-9-12-25(17)13-18(26)24-10-7-15(8-11-24)20-22-16-6-4-5-14(2)19(16)23-20/h4-6,9,12,15H,3,7-8,10-11,13H2,1-2H3,(H,22,23)
• InChIKey: CGSOIIZFGYNBIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethanone
• 别名: 2-{1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-4-piperidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87499905
• LogD (pH = 7.4): 2.03041
• Log P: 2.2128918
• 摩尔折射率: 100.8659 cm^3
• 极化性: 39.793507 Å^3
• 极化表面积: 66.81 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: 2.31
• LOG S: -3.73
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4