1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine

• ChemBase编号: 414445
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(c2oc(nn2)c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nnc(o1)C1CCN(CC1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C19H20FN5O2/c1-12-11-16(24(2)23-12)19(26)25-9-7-14(8-10-25)18-22-21-17(27-18)13-3-5-15(20)6-4-13/h3-6,11,14H,7-10H2,1-2H3
• InChIKey: JNPBXAVWBLQYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine
• IUPAC传统名: 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.292028
• LogD (pH = 7.4): 1.2921469
• Log P: 1.2921484
• 摩尔折射率: 120.7827 cm^3
• 极化性: 36.682014 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.95
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3