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

• ChemBase编号: 737072
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1c(onc1CC)CN(C1CCN(c2cc(n3nccc3)ccc2)CC1)C
• Canonical SMILES: CCc1noc(n1)CN(C1CCN(CC1)c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C20H26N6O/c1-3-19-22-20(27-23-19)15-24(2)16-8-12-25(13-9-16)17-6-4-7-18(14-17)26-11-5-10-21-26/h4-7,10-11,14,16H,3,8-9,12-13,15H2,1-2H3
• InChIKey: LHLDHKMEMAYFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-[3-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-[3-(pyrazol-1-yl)phenyl]piperidin-4-amine
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-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: 0
• LogD (pH = 5.5): 1.2654245
• LogD (pH = 7.4): 2.8224401
• Log P: 3.0777032
• 摩尔折射率: 108.1064 cm^3
• 极化性: 40.535686 Å^3
• 极化表面积: 63.22 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: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.09
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6