3-(2-methoxyethyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 760451
• 分子式: C16H21F3N2O3
• 平均质量: 346.3447496
• 单一同位素质量: 346.1504272
• SMILES: C1(C(=O)O)(CN(Cc2cnc(C(F)(F)F)cc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ccc(nc1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C16H21F3N2O3/c1-24-8-6-15(14(22)23)5-2-7-21(11-15)10-12-3-4-13(20-9-12)16(17,18)19/h3-4,9H,2,5-8,10-11H2,1H3,(H,22,23)
• InChIKey: KQHBOGSOTWBHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1060402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33419833
• LogD (pH = 7.4): -0.34455404
• Log P: -0.33353624
• 摩尔折射率: 82.0553 cm^3
• 极化性: 31.041805 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -5.07
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7