2-acetamido-3-hydroxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 348344
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)C(NC(=O)C)CO)cccn1
• Canonical SMILES: OCC(C(=O)NCc1cccnc1N1CCN(CC1)C)NC(=O)C
• InChI: InChI=1S/C16H25N5O3/c1-12(23)19-14(11-22)16(24)18-10-13-4-3-5-17-15(13)21-8-6-20(2)7-9-21/h3-5,14,22H,6-11H2,1-2H3,(H,18,24)(H,19,23)
• InChIKey: IHPKKEGAKJVRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-3-hydroxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 2-acetamido-3-hydroxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide
• 别名: 2-(acetylamino)-3-hydroxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.15605
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3291
• LogD (pH = 7.4): -1.6427892
• Log P: -1.3336196
• 摩尔折射率: 91.4516 cm^3
• 极化性: 34.69928 Å^3
• 极化表面积: 97.8 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: 5
• 质子供体: 3
• Log P: -1.48
• LOG S: -1.69
• 极化表面积: 97.8 Å^2
• 可自由旋转的化学键: 6