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

• ChemBase编号: 599396
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: N1(CC(c2cnccc2)OCC1)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C17H18N2O3/c20-17(21)14-4-1-3-13(9-14)11-19-7-8-22-16(12-19)15-5-2-6-18-10-15/h1-6,9-10,16H,7-8,11-12H2,(H,20,21)
• InChIKey: CTTZNOUVIIIVPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}benzoic acid
• 别名: 3-[(2-pyridin-3-ylmorpholin-4-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7754028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5744175
• LogD (pH = 7.4): -1.0812758
• Log P: -0.57800496
• 摩尔折射率: 83.0573 cm^3
• 极化性: 32.036335 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: 1.36
• LOG S: -1.24
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4