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

• ChemBase编号: 546845
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: N1(C(=O)C(O)C)CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C(O)C)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C21H23FN2O4/c1-14(25)21(27)24-12-10-15(11-13-24)20(26)23-16-6-8-17(9-7-16)28-19-5-3-2-4-18(19)22/h2-9,14-15,25H,10-13H2,1H3,(H,23,26)
• InChIKey: JGFBCPIOQFTFKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-(2-hydroxypropanoyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(2-hydroxypropanoyl)piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-lactoylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.428833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3189816
• LogD (pH = 7.4): 2.3189812
• Log P: 2.3189816
• 摩尔折射率: 103.5718 cm^3
• 极化性: 39.22536 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 2.7
• LOG S: -4.32
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5