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

• ChemBase编号: 563430
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)CN(Cc2ncc(c(c2)O)OC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1ncc(c(c1)O)OC
• InChI: InChI=1S/C18H21N3O4/c1-24-15-5-3-4-14(9-15)21-7-6-20(12-18(21)23)11-13-8-16(22)17(25-2)10-19-13/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,19,22)
• InChIKey: ICGGIHRKHWIDHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.409739
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.75441724
• LogD (pH = 7.4): 0.76377535
• Log P: 0.76436055
• 摩尔折射率: 92.3377 cm^3
• 极化性: 35.882027 Å^3
• 极化表面积: 75.13 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: 6
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.43
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5