1-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 376877
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(CC(=O)N2CC(C(=O)c3cc4c(OCO4)cc3)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2)Cc1nonc1C
• InChI: InChI=1S/C18H19N3O5/c1-11-14(20-26-19-11)8-17(22)21-6-2-3-13(9-21)18(23)12-4-5-15-16(7-12)25-10-24-15/h4-5,7,13H,2-3,6,8-10H2,1H3
• InChIKey: UABJCHKGHBJGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: 1,3-benzodioxol-5-yl{1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.396952
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.96396
• LogD (pH = 7.4): 0.96396
• Log P: 0.96396
• 摩尔折射率: 91.3832 cm^3
• 极化性: 34.6421 Å^3
• 极化表面积: 94.76 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: 7
• 质子供体: 0
• Log P: 2.6
• LOG S: -1.33
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 4