4-hydroxy-1-[8-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylic acid

• ChemBase编号: 714405
• 分子式: C16H15F3N2O3
• 平均质量: 340.2971096
• 单一同位素质量: 340.10347701
• SMILES: c1(C(F)(F)F)c2c(c(N3CCC(C(=O)O)(CC3)O)ccn2)ccc1
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C16H15F3N2O3/c17-16(18,19)11-3-1-2-10-12(4-7-20-13(10)11)21-8-5-15(24,6-9-21)14(22)23/h1-4,7,24H,5-6,8-9H2,(H,22,23)
• InChIKey: CAYIKMSAJVKSKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[8-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[8-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[8-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6008754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5572181
• LogD (pH = 7.4): -0.23081073
• Log P: 0.5852774
• 摩尔折射率: 80.2303 cm^3
• 极化性: 30.651983 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.35
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3