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

• ChemBase编号: 673883
• 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)Cc1cnccc1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H26N6O/c1-2-19-23-8-12-26(19)16-20(28)25-10-5-18(6-11-25)21-24-9-13-27(21)15-17-4-3-7-22-14-17/h3-4,7-9,12-14,18H,2,5-6,10-11,15-16H2,1H3
• InChIKey: VGLIQXINDDKHNB-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-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 3-[(2-{1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-4-piperidinyl}-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): -0.7859912
• LogD (pH = 7.4): 0.81912696
• Log P: 1.0252188
• 摩尔折射率: 107.2214 cm^3
• 极化性: 40.98353 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