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

• ChemBase编号: 644925
• 分子式: C24H28FN3O3
• 平均质量: 425.4958232
• 单一同位素质量: 425.21146999
• SMILES: N1(C(=O)CCN2OCCC2)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCN1CCCO1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H28FN3O3/c25-21-9-7-18(8-10-21)19-4-1-6-22(16-19)26-24(30)20-5-2-12-27(17-20)23(29)11-14-28-13-3-15-31-28/h1,4,6-10,16,20H,2-3,5,11-15,17H2,(H,26,30)
• InChIKey: GBKIKCUXBIIPOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5001564
• LogD (pH = 7.4): 2.50032
• Log P: 2.500322
• 摩尔折射率: 118.0941 cm^3
• 极化性: 46.18423 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6