N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-[3-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine

• ChemBase编号: 780939
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1c(onc1CC)CCNC1CCN(c2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: CCc1noc(n1)CCNC1CCN(CC1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H26N6O/c1-2-19-23-20(27-24-19)7-11-21-16-8-13-25(14-9-16)17-5-3-6-18(15-17)26-12-4-10-22-26/h3-6,10,12,15-16,21H,2,7-9,11,13-14H2,1H3
• InChIKey: KWGZIQGRJNJHID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41788337
• LogD (pH = 7.4): 0.8380935
• Log P: 2.8605278
• 摩尔折射率: 107.5111 cm^3
• 极化性: 40.458347 Å^3
• 极化表面积: 72.01 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.56
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 7