N-[3-(4-fluorophenyl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 645737
• 分子式: C23H24FN3OS
• 平均质量: 409.5195632
• 单一同位素质量: 409.16241162
• SMILES: C(=O)(C1CN(Cc2sc(nc2)C)CCC1)Nc1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnc(s1)C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H24FN3OS/c1-16-25-13-22(29-16)15-27-11-3-5-19(14-27)23(28)26-21-6-2-4-18(12-21)17-7-9-20(24)10-8-17/h2,4,6-10,12-13,19H,3,5,11,14-15H2,1H3,(H,26,28)
• InChIKey: JPGMMQBZPNCMNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5274584
• LogD (pH = 7.4): 3.2963758
• Log P: 4.282187
• 摩尔折射率: 115.8917 cm^3
• 极化性: 44.92956 Å^3
• 极化表面积: 45.23 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: 4.74
• LOG S: -5.7
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5