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

• ChemBase编号: 463459
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2nonc2C)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)Cc1nonc1C
• InChI: InChI=1S/C17H20N6O2S/c1-12-15(21-25-20-12)8-16(24)22-5-2-13(3-6-22)17-18-4-7-23(17)9-14-10-26-11-19-14/h4,7,10-11,13H,2-3,5-6,8-9H2,1H3
• InChIKey: SQCIWHMHURPXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-{4-[1-(1,3-thiazol-4-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-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33487907
• LogD (pH = 7.4): 0.29278708
• Log P: 0.32018015
• 摩尔折射率: 96.9585 cm^3
• 极化性: 36.220627 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.86
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5