1-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 843920
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1c(noc1CCC(=O)N1CCC(Cn2ncc(c2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-16-13-22-26(14-16)15-17-9-11-25(12-10-17)20(27)8-7-19-23-21(24-28-19)18-5-3-2-4-6-18/h2-6,13-14,17H,7-12,15H2,1H3
• InChIKey: ZQLUEWPGASQBJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9301944
• LogD (pH = 7.4): 2.9303162
• Log P: 2.9303179
• 摩尔折射率: 129.3184 cm^3
• 极化性: 40.857414 Å^3
• 极化表面积: 77.05 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: 3.27
• LOG S: -4.76
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6