1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 427859
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nnc(o1)CC)CN1CCC(C(=O)Nc2cc(c3occc3)ccc2)CC1
• Canonical SMILES: CCc1nnc(o1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C21H24N4O3/c1-2-19-23-24-20(28-19)14-25-10-8-15(9-11-25)21(26)22-17-6-3-5-16(13-17)18-7-4-12-27-18/h3-7,12-13,15H,2,8-11,14H2,1H3,(H,22,26)
• InChIKey: JMIBBKNXKMOUOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-[3-(2-furyl)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.778128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63853234
• LogD (pH = 7.4): 1.8991789
• Log P: 2.0077338
• 摩尔折射率: 108.1072 cm^3
• 极化性: 41.33225 Å^3
• 极化表面积: 84.4 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: 1
• Log P: 2.97
• LOG S: -4.51
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6