1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethan-1-one

• ChemBase编号: 522070
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)C(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCN(CC1)c1cc(C)nc(c1)C)O
• InChI: InChI=1S/C20H25N3O3/c1-14-12-17(13-15(2)21-14)22-8-10-23(11-9-22)20(25)19(24)16-4-6-18(26-3)7-5-16/h4-7,12-13,19,24H,8-11H2,1-3H3
• InChIKey: KWHSSQNTNDVYJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone
• 别名: 2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-1-(4-methoxyphenyl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.45785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7495219
• LogD (pH = 7.4): -0.45019218
• Log P: 1.1618816
• 摩尔折射率: 100.3573 cm^3
• 极化性: 38.352997 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.39
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4