1-(3-chlorophenyl)-4-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperazin-2-one

• ChemBase编号: 833251
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: N1(C(=O)CN(Cc2ncc(c(c2)O)OC)CC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1cnc(cc1O)CN1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H18ClN3O3/c1-24-16-9-19-13(8-15(16)22)10-20-5-6-21(17(23)11-20)14-4-2-3-12(18)7-14/h2-4,7-9H,5-6,10-11H2,1H3,(H,19,22)
• InChIKey: DKZHYTOAUFDATO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.409738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5164219
• LogD (pH = 7.4): 1.5254962
• Log P: 1.5260764
• 摩尔折射率: 90.6793 cm^3
• 极化性: 35.24592 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.02
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4