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

• ChemBase编号: 710610
• 分子式: C22H22FN3OS
• 平均质量: 395.4929832
• 单一同位素质量: 395.14676156
• SMILES: C(=O)(C1CN(Cc2nccs2)CCC1)Nc1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nccs1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C22H22FN3OS/c23-19-5-1-3-17(13-19)16-6-8-20(9-7-16)25-22(27)18-4-2-11-26(14-18)15-21-24-10-12-28-21/h1,3,5-10,12-13,18H,2,4,11,14-15H2,(H,25,27)
• InChIKey: BWLZUMSCBIXZQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.918899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2359538
• LogD (pH = 7.4): 3.8146255
• Log P: 4.099849
• 摩尔折射率: 110.9939 cm^3
• 极化性: 43.171627 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: 4.24
• LOG S: -5.11
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5