N-(2-fluorophenyl)-3-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 611131
• 分子式: C23H26FN3O2S
• 平均质量: 427.5348432
• 单一同位素质量: 427.17297631
• SMILES: n1c(oc(c1CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1)C)c1sccc1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C23H26FN3O2S/c1-16-20(26-23(29-16)21-9-5-13-30-21)15-27-12-4-6-17(14-27)10-11-22(28)25-19-8-3-2-7-18(19)24/h2-3,5,7-9,13,17H,4,6,10-12,14-15H2,1H3,(H,25,28)
• InChIKey: WNHHNSZCDUGQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(2-fluorophenyl)-3-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)propanamide
• 别名: N-(2-fluorophenyl)-3-(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.974432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1378813
• LogD (pH = 7.4): 3.8376043
• Log P: 4.300724
• 摩尔折射率: 127.9038 cm^3
• 极化性: 44.851025 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -6.02
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7