2-{4-[(6-methylpyridin-2-yl)methyl]morpholin-3-yl}acetic acid

• ChemBase编号: 396203
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: N1(C(CC(=O)O)COCC1)Cc1nc(ccc1)C
• Canonical SMILES: OC(=O)CC1COCCN1Cc1cccc(n1)C
• InChI: InChI=1S/C13H18N2O3/c1-10-3-2-4-11(14-10)8-15-5-6-18-9-12(15)7-13(16)17/h2-4,12H,5-9H2,1H3,(H,16,17)
• InChIKey: CYBGSPOBCWKXFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-methylpyridin-2-yl)methyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[(6-methylpyridin-2-yl)methyl]morpholin-3-yl}acetic acid
• 别名: {4-[(6-methylpyridin-2-yl)methyl]morpholin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4332476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7699455
• LogD (pH = 7.4): -2.6694233
• Log P: -1.7313125
• 摩尔折射率: 66.0418 cm^3
• 极化性: 26.104603 Å^3
• 极化表面积: 62.66 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: -0.11
• LOG S: -1.7
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4