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

• ChemBase编号: 529453
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: N1(C(=O)CC)CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: CCC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C21H23FN2O3/c1-2-20(25)24-13-11-15(12-14-24)21(26)23-16-7-9-17(10-8-16)27-19-6-4-3-5-18(19)22/h3-10,15H,2,11-14H2,1H3,(H,23,26)
• InChIKey: RKBJUTRBHZLTME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-propanoylpiperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-propanoylpiperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-propionyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423769
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.268001
• LogD (pH = 7.4): 3.2680013
• Log P: 3.2680013
• 摩尔折射率: 102.0026 cm^3
• 极化性: 38.576298 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.72
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4