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

• ChemBase编号: 490962
• 分子式: C23H23FN4O3
• 平均质量: 422.4521232
• 单一同位素质量: 422.17541884
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3ccc(Oc4c(F)cccc4)cc3)CC2)n(ncc1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccnn1C)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C23H23FN4O3/c1-27-20(10-13-25-27)23(30)28-14-11-16(12-15-28)22(29)26-17-6-8-18(9-7-17)31-21-5-3-2-4-19(21)24/h2-10,13,16H,11-12,14-15H2,1H3,(H,26,29)
• InChIKey: UYOGGHAWXLDHNK-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-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(2-methylpyrazole-3-carbonyl)piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7694862
• LogD (pH = 7.4): 2.769501
• Log P: 2.769501
• 摩尔折射率: 126.8271 cm^3
• 极化性: 42.874786 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: 2.31
• LOG S: -7.05
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5