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

• ChemBase编号: 694608
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)Cn2c(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H26N6O/c1-2-19-23-9-12-25(19)16-20(28)26-11-3-4-18(15-26)21-24-10-13-27(21)14-17-5-7-22-8-6-17/h5-10,12-13,18H,2-4,11,14-16H2,1H3
• InChIKey: REYMJDMVIFGZME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-[(2-{1-[(2-ethyl-1H-imidazol-1-yl)acetyl]piperidin-3-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): -0.7169791
• LogD (pH = 7.4): 0.9741864
• Log P: 1.1811264
• 摩尔折射率: 107.0674 cm^3
• 极化性: 40.981827 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: 0.53
• LOG S: -1.11
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6