N-[3-(4-fluorophenyl)phenyl]-1-(1,3-thiazole-5-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 365821
• 分子式: C22H20FN3O2S
• 平均质量: 409.4765032
• 单一同位素质量: 409.12602612
• SMILES: N1(C(=O)c2scnc2)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cncs1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H20FN3O2S/c23-18-8-6-15(7-9-18)16-3-1-5-19(11-16)25-21(27)17-4-2-10-26(13-17)22(28)20-12-24-14-29-20/h1,3,5-9,11-12,14,17H,2,4,10,13H2,(H,25,27)
• InChIKey: XBPGWDYUCGLWLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-(1,3-thiazole-5-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(1,3-thiazole-5-carbonyl)piperidine-3-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-(1,3-thiazol-5-ylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5157132
• LogD (pH = 7.4): 3.5157175
• Log P: 3.5157177
• 摩尔折射率: 111.7801 cm^3
• 极化性: 42.66752 Å^3
• 极化表面积: 62.3 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: 3.44
• LOG S: -6.07
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4