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

• ChemBase编号: 853532
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)[C@@H](N)CO)cccn1
• Canonical SMILES: OC[C@@H](C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C)N
• InChI: InChI=1S/C20H27N5O2/c1-15-5-2-3-7-18(15)24-9-11-25(12-10-24)19-16(6-4-8-22-19)13-23-20(27)17(21)14-26/h2-8,17,26H,9-14,21H2,1H3,(H,23,27)/t17-/m0/s1
• InChIKey: IDJYMZNCYYITFJ-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.652174
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6997793
• LogD (pH = 7.4): 0.649135
• Log P: 1.2520754
• 摩尔折射率: 107.5475 cm^3
• 极化性: 40.42378 Å^3
• 极化表面积: 94.72 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: 3
• Log P: 0.4
• LOG S: -2.23
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 6