N-[3-(4-fluorophenyl)phenyl]-1-(thiophene-3-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 552146
• 分子式: C23H21FN2O2S
• 平均质量: 408.4884432
• 单一同位素质量: 408.13077714
• SMILES: N1(C(=O)c2cscc2)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cscc1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H21FN2O2S/c24-20-8-6-16(7-9-20)17-3-1-5-21(13-17)25-22(27)18-4-2-11-26(14-18)23(28)19-10-12-29-15-19/h1,3,5-10,12-13,15,18H,2,4,11,14H2,(H,25,27)
• InChIKey: SRUVCZIZUFQQRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835078
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5049276
• LogD (pH = 7.4): 4.504927
• Log P: 4.5049276
• 摩尔折射率: 113.8934 cm^3
• 极化性: 43.524956 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.49
• LOG S: -6.88
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4