2-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 357869
• 分子式: C21H27FN2O
• 平均质量: 342.4502832
• 单一同位素质量: 342.21074171
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: Fc1ccccc1CCC1CCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C21H27FN2O/c1-15-12-23-20(16(2)21(15)25)14-24-11-5-6-17(13-24)9-10-18-7-3-4-8-19(18)22/h3-4,7-8,12,17H,5-6,9-11,13-14H2,1-2H3,(H,23,25)
• InChIKey: AXYMHPKYMDALCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}methyl)-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.837921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6253142
• LogD (pH = 7.4): 3.3986514
• Log P: 4.309744
• 摩尔折射率: 101.5472 cm^3
• 极化性: 38.32038 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.38
• LOG S: -4.43
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 5