4-{[4-(1H-imidazol-1-yl)phenyl]methyl}morpholine-2-carboxylic acid

• ChemBase编号: 793186
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: C1(C(=O)O)CN(Cc2ccc(n3cncc3)cc2)CCO1
• Canonical SMILES: OC(=O)C1OCCN(C1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C15H17N3O3/c19-15(20)14-10-17(7-8-21-14)9-12-1-3-13(4-2-12)18-6-5-16-11-18/h1-6,11,14H,7-10H2,(H,19,20)
• InChIKey: IXZHQUVEYYEZQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1H-imidazol-1-yl)phenyl]methyl}morpholine-2-carboxylic acid
• IUPAC传统名: 4-{[4-(imidazol-1-yl)phenyl]methyl}morpholine-2-carboxylic acid
• 别名: 4-[4-(1H-imidazol-1-yl)benzyl]-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0521703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.417067
• LogD (pH = 7.4): -0.90360695
• Log P: -0.7960201
• 摩尔折射率: 87.4535 cm^3
• 极化性: 30.464584 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -3.96
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4