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

• ChemBase编号: 415593
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNc2c(C(=O)O)cccn2)cccn1
• Canonical SMILES: OC(=O)c1cccnc1NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H25N5O2/c1-17-6-2-3-9-20(17)27-12-14-28(15-13-27)22-18(7-4-11-25-22)16-26-21-19(23(29)30)8-5-10-24-21/h2-11H,12-16H2,1H3,(H,24,26)(H,29,30)
• InChIKey: IRLHQDSZYFOAQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.428443
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.3181303
• LogD (pH = 7.4): 2.2532759
• Log P: 2.5907543
• 摩尔折射率: 120.4522 cm^3
• 极化性: 43.7073 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.89
• LOG S: -5.46
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6