N-[4-(2-fluorophenoxy)phenyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine-2-carboxamide

• ChemBase编号: 416776
• 分子式: C23H23FN4O3
• 平均质量: 422.4521232
• 单一同位素质量: 422.17541884
• SMILES: c1(C(=O)N2C(C(=O)Nc3ccc(Oc4c(F)cccc4)cc3)CCCC2)n(ncc1)C
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1ccnn1C)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C23H23FN4O3/c1-27-20(13-14-25-27)23(30)28-15-5-4-7-19(28)22(29)26-16-9-11-17(12-10-16)31-21-8-3-2-6-18(21)24/h2-3,6,8-14,19H,4-5,7,15H2,1H3,(H,26,29)
• InChIKey: YQKCOCIARKZAML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(2-methylpyrazole-3-carbonyl)piperidine-2-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.6445875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2366815
• LogD (pH = 7.4): 3.2366958
• Log P: 3.2366962
• 摩尔折射率: 126.4171 cm^3
• 极化性: 42.87462 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.8
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5