3-(2-methoxyethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidine-3-carboxylic acid

• ChemBase编号: 480912
• 分子式: C19H21F3N2O3
• 平均质量: 382.3768496
• 单一同位素质量: 382.1504272
• SMILES: c1(C(F)(F)F)c2c(c(N3CC(C(=O)O)(CCC3)CCOC)ccn2)ccc1
• Canonical SMILES: COCCC1(CCCN(C1)c1ccnc2c1cccc2C(F)(F)F)C(=O)O
• InChI: InChI=1S/C19H21F3N2O3/c1-27-11-8-18(17(25)26)7-3-10-24(12-18)15-6-9-23-16-13(15)4-2-5-14(16)19(20,21)22/h2,4-6,9H,3,7-8,10-12H2,1H3,(H,25,26)
• InChIKey: JNSKDNRDMZDVAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4813437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0682242
• LogD (pH = 7.4): 1.2662442
• Log P: 1.9995506
• 摩尔折射率: 94.3914 cm^3
• 极化性: 36.176815 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.87
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6