3-({[4-(aminomethyl)phenyl]methyl}amino)propanoic acid

• ChemBase编号: 2669
• 分子式: C11H16N2O2
• 平均质量: 208.25694
• 单一同位素质量: 208.12117776
• SMILES: NCc1ccc(CNCCC(=O)O)cc1
• Canonical SMILES: NCc1ccc(cc1)CNCCC(=O)O
• InChI: InChI=1S/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)
• InChIKey: IHQRRZIPLZXOKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[4-(aminomethyl)phenyl]methyl}amino)propanoic acid
• IUPAC传统名: 3-({[4-(aminomethyl)phenyl]methyl}amino)propanoic acid
• 别名: 1-Carboxyethylaminomethyl-4-Aminomethylbenzene

登记号

• PubChem SID: 46507673; 160966118
• PubChem CID: 5158928; 5158929

理论计算性质

JChem

• Acid pKa: 3.5046313
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.043548
• LogD (pH = 7.4): -3.8418696
• Log P: -2.3561497
• 摩尔折射率: 58.5634 cm^3
• 极化性: 23.089762 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.09
• LOG S: -3.21
• 溶解度: 1.51e-01 g/l

详细说明

DrugBank - DB02960

Drug information: experimental