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

• ChemBase编号: 351462
• 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(N3CCC(C(=O)O)(CC3)CCOC)ccn2)ccc1
• Canonical SMILES: COCCC1(CCN(CC1)c1ccnc2c1cccc2C(F)(F)F)C(=O)O
• InChI: InChI=1S/C19H21F3N2O3/c1-27-12-8-18(17(25)26)6-10-24(11-7-18)15-5-9-23-16-13(15)3-2-4-14(16)19(20,21)22/h2-5,9H,6-8,10-12H2,1H3,(H,25,26)
• InChIKey: XHLRABBWRQRUIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.189122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8602546
• LogD (pH = 7.4): 1.0647004
• Log P: 1.8991089
• 摩尔折射率: 94.5454 cm^3
• 极化性: 36.176834 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: 2.54
• LOG S: -3.76
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6