2-{6-[3-(morpholin-4-ylmethyl)phenyl]pyridin-3-yl}acetic acid

• ChemBase编号: 574493
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: n1c(c2cc(CN3CCOCC3)ccc2)ccc(c1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(nc1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H20N2O3/c21-18(22)11-14-4-5-17(19-12-14)16-3-1-2-15(10-16)13-20-6-8-23-9-7-20/h1-5,10,12H,6-9,11,13H2,(H,21,22)
• InChIKey: CDEUMGCICOKHSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5097246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4860308
• LogD (pH = 7.4): -0.8841418
• Log P: -0.4953216
• 摩尔折射率: 87.5901 cm^3
• 极化性: 35.26478 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: 0.87
• LOG S: -4.29
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5