2-[4-(hydroxymethyl)phenyl]-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid

• ChemBase编号: 669920
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: N(C(C(=O)O)c1ccc(cc1)CO)(Cc1ncccc1)C
• Canonical SMILES: OCc1ccc(cc1)C(N(Cc1ccccn1)C)C(=O)O
• InChI: InChI=1S/C16H18N2O3/c1-18(10-14-4-2-3-9-17-14)15(16(20)21)13-7-5-12(11-19)6-8-13/h2-9,15,19H,10-11H2,1H3,(H,20,21)
• InChIKey: DXQXXNQUVJOABL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid
• IUPAC传统名: [4-(hydroxymethyl)phenyl][methyl(pyridin-2-ylmethyl)amino]acetic acid
• 别名: [4-(hydroxymethyl)phenyl][methyl(pyridin-2-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.4900444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8331796
• LogD (pH = 7.4): -1.7599423
• Log P: -0.7837787
• 摩尔折射率: 79.18 cm^3
• 极化性: 30.874872 Å^3
• 极化表面积: 73.66 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: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.14
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6