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

• ChemBase编号: 862611
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nnc(o1)CC)CN1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: CCc1nnc(o1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C21H24N4O3/c1-2-19-23-24-20(28-19)14-25-11-3-5-16(13-25)21(26)22-17-9-7-15(8-10-17)18-6-4-12-27-18/h4,6-10,12,16H,2-3,5,11,13-14H2,1H3,(H,22,26)
• InChIKey: XTPHNVXHVOJMIQ-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-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-[4-(2-furyl)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.626707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60988826
• LogD (pH = 7.4): 2.0044448
• Log P: 2.1636415
• 摩尔折射率: 107.9532 cm^3
• 极化性: 41.331104 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: 2.89
• LOG S: -4.44
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6