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

• ChemBase编号: 702113
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CN(C(C1)C)Cc1ncc(c(c1)O)OC)c1ccc(cc1)C
• Canonical SMILES: COc1cnc(cc1O)CN1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C19H23N3O3/c1-13-4-6-16(7-5-13)22-10-14(2)21(12-19(22)24)11-15-8-17(23)18(25-3)9-20-15/h4-9,14H,10-12H2,1-3H3,(H,20,23)
• InChIKey: LGJHDNCOQKYIHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.4097595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8307495
• LogD (pH = 7.4): 1.8512459
• Log P: 1.8520283
• 摩尔折射率: 95.3345 cm^3
• 极化性: 36.952717 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: 0.2
• LOG S: -3.17
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4