N-[(2-fluorophenyl)methyl]-3-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 328802
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(F)cccc3)CCC2)ncoc1C
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1ncoc1C
• InChI: InChI=1S/C20H24FN3O3/c1-14-19(23-13-27-14)20(26)24-10-4-5-15(12-24)8-9-18(25)22-11-16-6-2-3-7-17(16)21/h2-3,6-7,13,15H,4-5,8-12H2,1H3,(H,22,25)
• InChIKey: HLUUWGXCWUAQAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.276832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8666842
• LogD (pH = 7.4): 1.8666842
• Log P: 1.8666843
• 摩尔折射率: 99.4458 cm^3
• 极化性: 37.291286 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.35
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6