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

• ChemBase编号: 783513
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)Cc2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)Cc1nonc1C
• InChI: InChI=1S/C17H20N6O2S/c1-12-15(21-25-20-12)7-16(24)22-5-2-3-13(8-22)17-18-4-6-23(17)9-14-10-26-11-19-14/h4,6,10-11,13H,2-3,5,7-9H2,1H3
• InChIKey: WDYPVTLZXQHQLD-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-(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-{3-[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]-3-[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): -0.16496964
• LogD (pH = 7.4): 0.4502575
• Log P: 0.4760876
• 摩尔折射率: 96.8045 cm^3
• 极化性: 36.220543 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: -0.39
• LOG S: -2.89
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5