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

• ChemBase编号: 863721
• 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)Nc3c(cc(cc3)F)C)CCC2)ncoc1C
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1ncoc1C
• InChI: InChI=1S/C20H24FN3O3/c1-13-10-16(21)6-7-17(13)23-18(25)8-5-15-4-3-9-24(11-15)20(26)19-14(2)27-12-22-19/h6-7,10,12,15H,3-5,8-9,11H2,1-2H3,(H,23,25)
• InChIKey: ZLMIUMXZZSVVMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.673201
• LogD (pH = 7.4): 2.673201
• Log P: 2.673201
• 摩尔折射率: 101.4328 cm^3
• 极化性: 37.21008 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: 1.64
• LOG S: -3.32
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5