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

• ChemBase编号: 319053
• 分子式: C24H22FN3O3
• 平均质量: 419.4481832
• 单一同位素质量: 419.1645198
• SMILES: N1(C(=O)c2ccncc2)C(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1ccncc1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C24H22FN3O3/c25-20-5-1-2-7-22(20)31-19-10-8-18(9-11-19)27-23(29)21-6-3-4-16-28(21)24(30)17-12-14-26-15-13-17/h1-2,5,7-15,21H,3-4,6,16H2,(H,27,29)
• InChIKey: KNGFBDAZEODKJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.644696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.668446
• LogD (pH = 7.4): 3.671128
• Log P: 3.6711626
• 摩尔折射率: 115.4793 cm^3
• 极化性: 43.37335 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: -6.13
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5