N-(1,3-dimethyl-1H-pyrazol-4-yl)-4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 387731
• 分子式: C19H21FN6O2
• 平均质量: 384.4074432
• 单一同位素质量: 384.17100216
• SMILES: c1(c(nn(c1)C)C)NC(=O)N1CCC(c2oc(nn2)c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nnc(o1)C1CCN(CC1)C(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C19H21FN6O2/c1-12-16(11-25(2)24-12)21-19(27)26-9-7-14(8-10-26)18-23-22-17(28-18)13-3-5-15(20)6-4-13/h3-6,11,14H,7-10H2,1-2H3,(H,21,27)
• InChIKey: WZASVCLSCJXGLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.213171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4254321
• LogD (pH = 7.4): 1.4256054
• Log P: 1.4256718
• 摩尔折射率: 125.3665 cm^3
• 极化性: 38.028385 Å^3
• 极化表面积: 89.08 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: 1
• Log P: 0.81
• LOG S: -2.69
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3