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

• ChemBase编号: 445029
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCN(C1C)Cc1c(C(=O)O)cccn1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C20H23N3O3/c1-14-5-3-6-16(11-14)12-23-10-9-22(15(2)19(23)24)13-18-17(20(25)26)7-4-8-21-18/h3-8,11,15H,9-10,12-13H2,1-2H3,(H,25,26)
• InChIKey: MMGQIEQSULQEIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1323302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17189881
• LogD (pH = 7.4): -1.1084822
• Log P: 0.4516342
• 摩尔折射率: 99.0567 cm^3
• 极化性: 38.009304 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.51
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5