1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 858269
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(Cc2nc(on2)CC)CCC1
• Canonical SMILES: CCc1onc(n1)CN1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H22N6OS/c1-2-16-20-15(21-24-16)10-22-6-3-4-13(8-22)17-18-5-7-23(17)9-14-11-25-12-19-14/h5,7,11-13H,2-4,6,8-10H2,1H3
• InChIKey: WUCZKSDHWLHHHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-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): 0.46630758
• LogD (pH = 7.4): 1.999379
• Log P: 2.1438859
• 摩尔折射率: 97.0283 cm^3
• 极化性: 36.39146 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.57
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6