1-(2-{3-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 638293
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O3/c1-26-18-5-3-11-23(20(18)25)14-19(24)22-10-2-4-16(13-22)12-15-6-8-17(21)9-7-15/h3,5-9,11,16H,2,4,10,12-14H2,1H3
• InChIKey: CIBDWKHZFZNCPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(2-{3-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-3-methoxypyridin-2-one
• 别名: 1-{2-[3-(4-fluorobenzyl)piperidin-1-yl]-2-oxoethyl}-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.288967
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1613474
• LogD (pH = 7.4): 2.1613474
• Log P: 2.1613474
• 摩尔折射率: 98.8868 cm^3
• 极化性: 36.96135 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.09
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5