N-[4-(2-fluorophenoxy)phenyl]-1-(pyridine-2-carbonyl)piperidine-2-carboxamide

• ChemBase编号: 865185
• 分子式: C24H22FN3O3
• 平均质量: 419.4481832
• 单一同位素质量: 419.1645198
• SMILES: N1(C(=O)c2ncccc2)C(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1ccccn1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C24H22FN3O3/c25-19-7-1-2-10-22(19)31-18-13-11-17(12-14-18)27-23(29)21-9-4-6-16-28(21)24(30)20-8-3-5-15-26-20/h1-3,5,7-8,10-15,21H,4,6,9,16H2,(H,27,29)
• InChIKey: GHBHHBGNSWBHNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-(pyridine-2-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(pyridine-2-carbonyl)piperidine-2-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-(2-pyridinylcarbonyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.644569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0569983
• LogD (pH = 7.4): 4.0570126
• Log P: 4.057013
• 摩尔折射率: 115.1073 cm^3
• 极化性: 43.37884 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.96
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5