1-{3-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 410270
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1c(onc1c1cc2nc[nH]c2cc1)C1CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C17H19N5O3/c1-24-9-15(23)22-6-2-3-12(8-22)17-20-16(21-25-17)11-4-5-13-14(7-11)19-10-18-13/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,18,19)
• InChIKey: FPLDSRRZNPOWEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{3-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-methoxyethanone
• 别名: 5-{5-[1-(methoxyacetyl)-3-piperidinyl]-1,2,4-oxadiazol-3-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.507517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0524477
• LogD (pH = 7.4): 1.302478
• Log P: 1.3072324
• 摩尔折射率: 101.7333 cm^3
• 极化性: 35.947395 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.83
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 4