N-[4-(3-fluorophenyl)phenyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 829105
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: N1(C(=O)c2c[nH]nc2)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1c[nH]nc1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C22H21FN4O2/c23-19-5-1-3-16(11-19)15-6-8-20(9-7-15)26-21(28)17-4-2-10-27(14-17)22(29)18-12-24-25-13-18/h1,3,5-9,11-13,17H,2,4,10,14H2,(H,24,25)(H,26,28)
• InChIKey: YVABKCIJBKSQQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxamide
• 别名: N-(3'-fluoro-4-biphenylyl)-1-(1H-pyrazol-4-ylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.97194
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.028636
• LogD (pH = 7.4): 3.027516
• Log P: 3.0286696
• 摩尔折射率: 110.475 cm^3
• 极化性: 41.681652 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.45
• LOG S: -6.1
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4