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

• ChemBase编号: 494801
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: c1(CC(=O)N2CC(C(=O)Nc3cc(c4ccc(cc4)F)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)NC(=O)C1CCCN(C1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C25H26FN3O3/c1-16-23(17(2)32-28-16)14-24(30)29-12-4-6-20(15-29)25(31)27-22-7-3-5-19(13-22)18-8-10-21(26)11-9-18/h3,5,7-11,13,20H,4,6,12,14-15H2,1-2H3,(H,27,31)
• InChIKey: IQOMYIXLGPDQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-N-(4'-fluoro-3-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4000802
• LogD (pH = 7.4): 3.4001272
• Log P: 3.400128
• 摩尔折射率: 122.0222 cm^3
• 极化性: 46.431816 Å^3
• 极化表面积: 75.44 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: 4.73
• LOG S: -6.44
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5