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

• ChemBase编号: 487829
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(noc1CC)CN1CC(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CCC1
• Canonical SMILES: CCc1onc(n1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C20H24N6O2/c1-2-19-23-18(25-28-19)13-26-11-3-4-15(12-26)20(27)22-16-7-5-14(6-8-16)17-9-10-21-24-17/h5-10,15H,2-4,11-13H2,1H3,(H,21,24)(H,22,27)
• InChIKey: NSNYKOGHLUNLLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.103056
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7318149
• LogD (pH = 7.4): 2.5543096
• Log P: 2.5867925
• 摩尔折射率: 109.0014 cm^3
• 极化性: 41.263832 Å^3
• 极化表面积: 99.94 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: 2
• Log P: 1.83
• LOG S: -3.53
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 6