3-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 527921
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(onc(c1)CC)CN1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: CCc1noc(c1)CN1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C21H28FN3O2/c1-3-18-12-19(27-24-18)14-25-10-4-5-16(13-25)6-9-21(26)23-20-8-7-17(22)11-15(20)2/h7-8,11-12,16H,3-6,9-10,13-14H2,1-2H3,(H,23,26)
• InChIKey: MODHPCMQXXERQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-{1-[(3-ethylisoxazol-5-yl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)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): 1.4073554
• LogD (pH = 7.4): 3.1747832
• Log P: 3.9057548
• 摩尔折射率: 106.1545 cm^3
• 极化性: 39.5072 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: 3.44
• LOG S: -4.86
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7