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

• ChemBase编号: 505270
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nnc(o1)CC)CN(C1CCN(c2ccc(n3nccc3)cc2)CC1)C
• Canonical SMILES: CCc1nnc(o1)CN(C1CCN(CC1)c1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H26N6O/c1-3-19-22-23-20(27-19)15-24(2)16-9-13-25(14-10-16)17-5-7-18(8-6-17)26-12-4-11-21-26/h4-8,11-12,16H,3,9-10,13-15H2,1-2H3
• InChIKey: RTVKRDHTQURJSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-1-[4-(pyrazol-1-yl)phenyl]piperidin-4-amine
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-1-[4-(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): -0.09815099
• LogD (pH = 7.4): 1.5117975
• Log P: 1.7965941
• 摩尔折射率: 108.2322 cm^3
• 极化性: 40.530933 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: 1.56
• LOG S: -2.19
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6