2-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 333454
• 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(CNC(=O)c2c(nccc2)O)cccn1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)c1cccnc1O
• InChI: InChI=1S/C23H25N5O2/c1-17-6-2-3-9-20(17)27-12-14-28(15-13-27)21-18(7-4-10-24-21)16-26-23(30)19-8-5-11-25-22(19)29/h2-11H,12-16H2,1H3,(H,25,29)(H,26,30)
• InChIKey: BALVUIMQXDAJRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyridine-3-carboxamide
• 别名: 2-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)nicotinamide

理论计算性质

JChem

• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.032046
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5489974
• LogD (pH = 7.4): 4.207686
• Log P: 4.2317452
• 摩尔折射率: 118.9582 cm^3
• 极化性: 43.684505 Å^3

Provided by Chembridge

• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.24