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

• ChemBase编号: 361813
• 分子式: C22H25FN2O2S
• 平均质量: 400.5095032
• 单一同位素质量: 400.16207727
• SMILES: N1(C(=O)CCSC)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O2S/c1-28-13-11-21(26)25-12-3-5-18(15-25)22(27)24-20-9-7-16(8-10-20)17-4-2-6-19(23)14-17/h2,4,6-10,14,18H,3,5,11-13,15H2,1H3,(H,24,27)
• InChIKey: XMVXKABSNCGILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-[3-(methylsulfanyl)propanoyl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-[3-(methylsulfanyl)propanoyl]piperidine-3-carboxamide
• 别名: N-(3'-fluoro-4-biphenylyl)-1-[3-(methylthio)propanoyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.918217
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9284542
• LogD (pH = 7.4): 3.9284542
• Log P: 3.9284544
• 摩尔折射率: 113.1983 cm^3
• 极化性: 44.070972 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.37
• LOG S: -6.03
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5