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

• ChemBase编号: 400675
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)CN(c2ncc(C(=O)O)cc2)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C19H21N3O3/c1-13-7-14(2)9-15(8-13)11-22-6-5-21(12-18(22)23)17-4-3-16(10-20-17)19(24)25/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,24,25)
• InChIKey: SAXAHRLLQCCICH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.9777567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0985823
• LogD (pH = 7.4): 0.07255751
• Log P: 1.1657805
• 摩尔折射率: 96.3256 cm^3
• 极化性: 35.715317 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: 1.94
• LOG S: -3.33
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4