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

• ChemBase编号: 353675
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(onc1C)c1ccc(NC(=O)N2C(CCn3nccc3)CCCC2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Nc1ccc(cc1)c1onc(n1)C
• InChI: InChI=1S/C20H24N6O2/c1-15-22-19(28-24-15)16-6-8-17(9-7-16)23-20(27)26-13-3-2-5-18(26)10-14-25-12-4-11-21-25/h4,6-9,11-12,18H,2-3,5,10,13-14H2,1H3,(H,23,27)
• InChIKey: FCARHLVMUKQSMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.697965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9541702
• LogD (pH = 7.4): 2.9543028
• Log P: 2.9543066
• 摩尔折射率: 129.4032 cm^3
• 极化性: 40.227337 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.93
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5