2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 450231
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)Cc2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)Cc1nonc1C
• InChI: InChI=1S/C19H22N6O2/c1-14-17(23-27-22-14)10-18(26)24-8-3-5-16(13-24)19-21-7-9-25(19)12-15-4-2-6-20-11-15/h2,4,6-7,9,11,16H,3,5,8,10,12-13H2,1H3
• InChIKey: SKJIKDYXHAGCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 3-[(2-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• Log P: 0.5181505
• 摩尔折射率: 99.9614 cm^3
• 极化性: 37.478657 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29667142
• LogD (pH = 7.4): 0.48892012

Provided by Chembridge

• Log P: -0.1
• LOG S: -1.8
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0