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

• ChemBase编号: 324794
• 分子式: C22H26ClFN2O4
• 平均质量: 436.9042432
• 单一同位素质量: 436.15651322
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C22H26ClFN2O4/c1-22(2)13-16(27)12-19(30-22)21(29)26-9-7-14(8-10-26)3-6-20(28)25-15-4-5-18(24)17(23)11-15/h4-5,11-12,14H,3,6-10,13H2,1-2H3,(H,25,28)
• InChIKey: IPORQXYMDADIBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.134434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0461123
• LogD (pH = 7.4): 3.046113
• Log P: 3.0461133
• 摩尔折射率: 114.5461 cm^3
• 极化性: 42.92271 Å^3
• 极化表面积: 75.71 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: 4.1
• LOG S: -6.21
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5