6-phenyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxylic acid

• ChemBase编号: 839764
• 分子式: C17H15F3N2O3
• 平均质量: 352.3078096
• 单一同位素质量: 352.10347701
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccccc1)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: OC(=O)c1ccc(nc1N1CCOC(C1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C17H15F3N2O3/c18-17(19,20)14-10-22(8-9-25-14)15-12(16(23)24)6-7-13(21-15)11-4-2-1-3-5-11/h1-7,14H,8-10H2,(H,23,24)
• InChIKey: JPMOINOUBIDQSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-phenyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-phenyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxylic acid
• 别名: 6-phenyl-2-[2-(trifluoromethyl)morpholin-4-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.7093098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.281474
• LogD (pH = 7.4): 0.96019375
• Log P: 2.4493206
• 摩尔折射率: 84.8584 cm^3
• 极化性: 32.275337 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.96
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4