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

• ChemBase编号: 394190
• 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)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN2O3/c1-26-18-7-4-10-23(20(18)25)14-19(24)22-11-8-15(9-12-22)13-16-5-2-3-6-17(16)21/h2-7,10,15H,8-9,11-14H2,1H3
• InChIKey: CTJURKICZRKFON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.29163
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0833936
• LogD (pH = 7.4): 2.0833936
• Log P: 2.0833936
• 摩尔折射率: 98.9638 cm^3
• 极化性: 36.88945 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: 2.68
• LOG S: -4.1
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5