1-{2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 428751
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C19H22ClN3O3/c1-14-5-6-15(20)12-16(14)21-8-10-22(11-9-21)18(24)13-23-7-3-4-17(26-2)19(23)25/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: ZIWYXFNVZNDWLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-3-methoxypyridin-2-one
• 别名: 1-{2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.266102
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0805583
• LogD (pH = 7.4): 2.0806386
• Log P: 2.0806396
• 摩尔折射率: 103.7554 cm^3
• 极化性: 38.398617 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.86
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4