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

• ChemBase编号: 856245
• 分子式: C21H25FN2O4
• 平均质量: 388.4326032
• 单一同位素质量: 388.17983551
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O4/c1-21(2)11-17(25)10-18(28-21)20(27)24-9-3-4-14(13-24)12-23-19(26)15-5-7-16(22)8-6-15/h5-8,10,14H,3-4,9,11-13H2,1-2H3,(H,23,26)
• InChIKey: DQCZONQGGLHQOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.762793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6878406
• LogD (pH = 7.4): 1.6878421
• Log P: 1.6878421
• 摩尔折射率: 104.1213 cm^3
• 极化性: 38.945053 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.34
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4