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

• ChemBase编号: 436760
• 分子式: C21H20FN3OS
• 平均质量: 381.4664032
• 单一同位素质量: 381.1311115
• SMILES: c1(N2CC(C(=O)Nc3cc(c4ccc(cc4)F)ccc3)CCC2)nccs1
• Canonical SMILES: O=C(C1CCCN(C1)c1nccs1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3OS/c22-18-8-6-15(7-9-18)16-3-1-5-19(13-16)24-20(26)17-4-2-11-25(14-17)21-23-10-12-27-21/h1,3,5-10,12-13,17H,2,4,11,14H2,(H,24,26)
• InChIKey: JMXQTYWNAYERBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8757977
• LogD (pH = 7.4): 4.8775573
• Log P: 4.8775797
• 摩尔折射率: 107.0261 cm^3
• 极化性: 40.93402 Å^3
• 极化表面积: 45.23 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: 3.4
• LOG S: -4.88
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4