N-(4-fluoro-2-methylphenyl)-3-[1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 405895
• 分子式: C24H27FN2O4
• 平均质量: 426.4805832
• 单一同位素质量: 426.19548557
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C24H27FN2O4/c1-15-12-17(25)8-9-19(15)26-22(29)10-7-16-4-3-11-27(13-16)24(30)18-14-31-21-6-2-5-20(28)23(18)21/h8-9,12,14,16H,2-7,10-11,13H2,1H3,(H,26,29)
• InChIKey: CLHBPJOIHQMEAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-{1-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.48576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.358116
• LogD (pH = 7.4): 3.358116
• Log P: 3.358116
• 摩尔折射率: 116.7593 cm^3
• 极化性: 43.00628 Å^3
• 极化表面积: 79.62 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: 2.47
• LOG S: -5.94
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5