(2S)-2-amino-4-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide

• ChemBase编号: 828951
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)[C@@H](N)CCO)cccn1
• Canonical SMILES: OCC[C@@H](C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C)N
• InChI: InChI=1S/C21H29N5O2/c1-16-5-2-3-7-19(16)25-10-12-26(13-11-25)20-17(6-4-9-23-20)15-24-21(28)18(22)8-14-27/h2-7,9,18,27H,8,10-15,22H2,1H3,(H,24,28)/t18-/m0/s1
• InChIKey: BJJSAGXXGGDHNX-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide
• IUPAC传统名: (2S)-2-amino-4-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide
• 别名: N~1~-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-L-homoserinamide

理论计算性质

JChem

• Acid pKa: 15.01701
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8149681
• LogD (pH = 7.4): 0.5349782
• Log P: 1.3120352
• 摩尔折射率: 112.4129 cm^3
• 极化性: 42.264503 Å^3
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.6
• LOG S: -2.51
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 7