N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 859283
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: n1(c(=O)cccc1)CC(=O)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)Cn1ccccc1=O)C
• InChI: InChI=1S/C22H28FN3O2/c1-24(22(28)17-26-11-3-2-7-21(26)27)16-19-9-13-25(14-10-19)12-8-18-5-4-6-20(23)15-18/h2-7,11,15,19H,8-10,12-14,16-17H2,1H3
• InChIKey: AOOJLWVBXKQMJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.326199
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.92700773
• LogD (pH = 7.4): 0.811342
• Log P: 2.002174
• 摩尔折射率: 110.4953 cm^3
• 极化性: 41.376854 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.62
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 7