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

• ChemBase编号: 468172
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: C(=O)(Nc1ccc(c2cc(ccc2)C)cc1)C1CCN(Cc2nocc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nocc1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C23H25N3O2/c1-17-3-2-4-20(15-17)18-5-7-21(8-6-18)24-23(27)19-9-12-26(13-10-19)16-22-11-14-28-25-22/h2-8,11,14-15,19H,9-10,12-13,16H2,1H3,(H,24,27)
• InChIKey: JUIGHAHOAAJXAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.993884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4345746
• LogD (pH = 7.4): 3.8562043
• Log P: 4.028719
• 摩尔折射率: 112.3571 cm^3
• 极化性: 43.518353 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.87
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5