6-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-2-carboxylic acid

• ChemBase编号: 522633
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: N1(c2nc(C(=O)O)ccc2)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C18H19N3O3/c1-13-5-7-14(8-6-13)11-21-10-9-20(12-17(21)22)16-4-2-3-15(19-16)18(23)24/h2-8H,9-12H2,1H3,(H,23,24)
• InChIKey: DVCCXDSUGQWJDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-2-carboxylic acid
• 别名: 6-[4-(4-methylbenzyl)-3-oxo-1-piperazinyl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7254839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6721852
• LogD (pH = 7.4): 0.052647714
• Log P: 0.6916793
• 摩尔折射率: 90.9124 cm^3
• 极化性: 33.96076 Å^3
• 极化表面积: 73.74 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: 1.03
• LOG S: -2.45
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4