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

• ChemBase编号: 773645
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cn2c(ncc2)CC)CC1)Cc1ncccc1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H26N6O/c1-2-19-23-9-13-26(19)16-20(28)25-11-6-17(7-12-25)21-24-10-14-27(21)15-18-5-3-4-8-22-18/h3-5,8-10,13-14,17H,2,6-7,11-12,15-16H2,1H3
• InChIKey: JNGLKXRRVFZLDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.62990904
• LogD (pH = 7.4): 0.9025306
• Log P: 1.1066908
• 摩尔折射率: 106.6992 cm^3
• 极化性: 40.984406 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -1.07
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6