3-chloro-6-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 606969
• 分子式: C18H18ClN3O3
• 平均质量: 359.80682
• 单一同位素质量: 359.10366913
• SMILES: n1c(C(=O)O)c(ccc1N1CC(=O)N(c2cc(cc(c2)C)C)CC1)Cl
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C18H18ClN3O3/c1-11-7-12(2)9-13(8-11)22-6-5-21(10-16(22)23)15-4-3-14(19)17(20-15)18(24)25/h3-4,7-9H,5-6,10H2,1-2H3,(H,24,25)
• InChIKey: YCVPAIGITKQVLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]pyridine-2-carboxylic acid
• 别名: 3-chloro-6-[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2001506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.093043
• LogD (pH = 7.4): 0.59145993
• Log P: 2.5597315
• 摩尔折射率: 95.9234 cm^3
• 极化性: 35.807472 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: 2.09
• LOG S: -3.61
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3