N4-[4-(2-fluorophenoxy)phenyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase编号: 479730
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C21H24FN3O3/c1-24(2)21(27)25-13-11-15(12-14-25)20(26)23-16-7-9-17(10-8-16)28-19-6-4-3-5-18(19)22/h3-10,15H,11-14H2,1-2H3,(H,23,26)
• InChIKey: IMENXOXPLNTRRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[4-(2-fluorophenoxy)phenyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC传统名: N4-[4-(2-fluorophenoxy)phenyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• 别名: N~4~-[4-(2-fluorophenoxy)phenyl]-N~1~,N~1~-dimethylpiperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.423768
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.681272
• LogD (pH = 7.4): 2.681272
• Log P: 2.681272
• 摩尔折射率: 105.8458 cm^3
• 极化性: 39.725075 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.09
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4