N-[4-(2-fluorophenoxy)phenyl]-1-[3-(methylsulfanyl)propanoyl]piperidine-4-carboxamide

• ChemBase编号: 703527
• 分子式: C22H25FN2O3S
• 平均质量: 416.5089032
• 单一同位素质量: 416.15699189
• SMILES: N1(C(=O)CCSC)CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C22H25FN2O3S/c1-29-15-12-21(26)25-13-10-16(11-14-25)22(27)24-17-6-8-18(9-7-17)28-20-5-3-2-4-19(20)23/h2-9,16H,10-15H2,1H3,(H,24,27)
• InChIKey: PYKNCZFCXNSBLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-[3-(methylsulfanyl)propanoyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-[3-(methylsulfanyl)propanoyl]piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-[3-(methylthio)propanoyl]-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): 3.6256087
• LogD (pH = 7.4): 3.6256087
• Log P: 3.6256087
• 摩尔折射率: 114.4569 cm^3
• 极化性: 43.477383 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.68
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6