2-(4-{[3-(pyridin-2-yl)phenyl]methyl}morpholin-3-yl)acetic acid

• ChemBase编号: 392399
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: N1(C(CC(=O)O)COCC1)Cc1cc(c2ncccc2)ccc1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C18H20N2O3/c21-18(22)11-16-13-23-9-8-20(16)12-14-4-3-5-15(10-14)17-6-1-2-7-19-17/h1-7,10,16H,8-9,11-13H2,(H,21,22)
• InChIKey: VMEIFGURSJZJKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(pyridin-2-yl)phenyl]methyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{[3-(pyridin-2-yl)phenyl]methyl}morpholin-3-yl)acetic acid
• 别名: {4-[3-(2-pyridinyl)benzyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4312716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38400984
• LogD (pH = 7.4): -0.56837463
• Log P: -0.37446818
• 摩尔折射率: 86.7367 cm^3
• 极化性: 35.268593 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.68
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5