4-[6-(hydroxymethyl)pyridine-2-carbonyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 515001
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)c2nc(CO)ccc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C19H21N3O3/c1-13-6-8-16(9-7-13)22-10-14(2)21(11-18(22)24)19(25)17-5-3-4-15(12-23)20-17/h3-9,14,23H,10-12H2,1-2H3
• InChIKey: NCDCYUKKYNPVFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(hydroxymethyl)pyridine-2-carbonyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[6-(hydroxymethyl)pyridine-2-carbonyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-{[6-(hydroxymethyl)-2-pyridinyl]carbonyl}-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.903977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2883552
• LogD (pH = 7.4): 1.2883608
• Log P: 1.288361
• 摩尔折射率: 93.6634 cm^3
• 极化性: 35.77022 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.03
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3