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

• ChemBase编号: 557852
• 分子式: C18H18ClN3O3
• 平均质量: 359.80682
• 单一同位素质量: 359.10366913
• SMILES: N1(c2ncc(C(=O)O)cc2Cl)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C18H18ClN3O3/c1-12-2-4-13(5-3-12)10-21-6-7-22(11-16(21)23)17-15(19)8-14(9-20-17)18(24)25/h2-5,8-9H,6-7,10-11H2,1H3,(H,24,25)
• InChIKey: VFRXYZYOQSUMCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-3-carboxylic acid
• 别名: 5-chloro-6-[4-(4-methylbenzyl)-3-oxo-1-piperazinyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.9605398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1936723
• LogD (pH = 7.4): -0.3602085
• Log P: 2.5840504
• 摩尔折射率: 96.0892 cm^3
• 极化性: 35.88336 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: 3.1
• LOG S: -4.47
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4