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

• ChemBase编号: 705855
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)[C@@H](N)C)cccn1
• Canonical SMILES: O=C([C@@H](N)C)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H27N5O/c1-15-6-3-4-8-18(15)24-10-12-25(13-11-24)19-17(7-5-9-22-19)14-23-20(26)16(2)21/h3-9,16H,10-14,21H2,1-2H3,(H,23,26)/t16-/m0/s1
• InChIKey: CDEUUKHSQXBGGN-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.124477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0378944
• LogD (pH = 7.4): 1.2492236
• Log P: 2.2989855
• 摩尔折射率: 106.0038 cm^3
• 极化性: 39.804398 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.67
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5