2,3-dimethoxy-N-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 439718
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(C(=O)NCC2CN(Cc3ncon3)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)Cc1nocn1
• InChI: InChI=1S/C18H24N4O4/c1-24-15-7-3-6-14(17(15)25-2)18(23)19-9-13-5-4-8-22(10-13)11-16-20-12-26-21-16/h3,6-7,12-13H,4-5,8-11H2,1-2H3,(H,19,23)
• InChIKey: CBPLKXFOGAWVFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 2,3-dimethoxy-N-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl}benzamide
• 别名: 2,3-dimethoxy-N-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.82118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41271958
• LogD (pH = 7.4): 1.0688349
• Log P: 1.0888534
• 摩尔折射率: 97.8692 cm^3
• 极化性: 36.64709 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.25
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7