3-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 618618
• 分子式: C23H29FN2O4
• 平均质量: 416.4857632
• 单一同位素质量: 416.21113564
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C23H29FN2O4/c1-23(2)13-18(27)12-20(30-23)22(29)26-11-5-6-16(15-26)9-10-21(28)25-14-17-7-3-4-8-19(17)24/h3-4,7-8,12,16H,5-6,9-11,13-15H2,1-2H3,(H,25,28)
• InChIKey: MBQKLYHMXALUBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-{1-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-3-piperidinyl}-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.80713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2269256
• LogD (pH = 7.4): 2.2269268
• Log P: 2.2269268
• 摩尔折射率: 112.7185 cm^3
• 极化性: 42.816334 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.88
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6