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

• ChemBase编号: 447850
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)[C@H](Cc2ccccc2)O)cccn1
• Canonical SMILES: O[C@H](C(=O)NCc1cccnc1N1CCN(CC1)C)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-23-10-12-24(13-11-23)19-17(8-5-9-21-19)15-22-20(26)18(25)14-16-6-3-2-4-7-16/h2-9,18,25H,10-15H2,1H3,(H,22,26)/t18-/m0/s1
• InChIKey: FSYOBMORFIPWHJ-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.043568
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3378275
• LogD (pH = 7.4): 1.3484915
• Log P: 1.6576519
• 摩尔折射率: 103.4256 cm^3
• 极化性: 39.357796 Å^3
• 极化表面积: 68.7 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: 1.31
• LOG S: -2.9
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6