2-{[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 424377
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)CN(Cc2c(C(=O)O)cccn2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C19H21N3O3/c1-13-8-14(2)10-15(9-13)22-7-6-21(12-18(22)23)11-17-16(19(24)25)4-3-5-20-17/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,24,25)
• InChIKey: SFVNRWQNXZJFCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5753756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21956453
• LogD (pH = 7.4): -1.2402114
• Log P: 0.95549995
• 摩尔折射率: 94.769 cm^3
• 极化性: 36.084488 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: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.66
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4