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

• ChemBase编号: 483656
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1)c1ocnc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1cnco1
• InChI: InChI=1S/C19H22FN3O3/c1-13-9-15(20)5-6-16(13)22-18(24)7-4-14-3-2-8-23(11-14)19(25)17-10-21-12-26-17/h5-6,9-10,12,14H,2-4,7-8,11H2,1H3,(H,22,24)
• InChIKey: RTAJJEIFNDTCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-[1-(1,3-oxazol-5-ylcarbonyl)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): 2.0077903
• LogD (pH = 7.4): 2.0077906
• Log P: 2.0077906
• 摩尔折射率: 96.5326 cm^3
• 极化性: 35.453297 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: 1.18
• LOG S: -2.83
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5