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

• ChemBase编号: 726739
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(Cc2nocc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nocc1)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C22H22FN3O2/c23-19-5-1-3-17(13-19)18-4-2-6-20(14-18)24-22(27)16-7-10-26(11-8-16)15-21-9-12-28-25-21/h1-6,9,12-14,16H,7-8,10-11,15H2,(H,24,27)
• InChIKey: PNAMPVMJJAPDFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.884967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0664856
• LogD (pH = 7.4): 3.4863784
• Log P: 3.6579998
• 摩尔折射率: 107.5323 cm^3
• 极化性: 41.378372 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.61
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5