3-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 694406
• 分子式: C23H30FN3O3
• 平均质量: 415.5010032
• 单一同位素质量: 415.22712006
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C23H30FN3O3/c1-15-13-19(24)7-9-21(15)25-22(28)10-6-18-5-4-12-27(14-18)23(29)11-8-20-16(2)26-30-17(20)3/h7,9,13,18H,4-6,8,10-12,14H2,1-3H3,(H,25,28)
• InChIKey: MFZSTIKKPRVYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-{1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-3-piperidinyl}-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): 3.2660549
• LogD (pH = 7.4): 3.2661083
• Log P: 3.266109
• 摩尔折射率: 115.7813 cm^3
• 极化性: 42.828197 Å^3
• 极化表面积: 75.44 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: 1.5
• LOG S: -6.0
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7