[3-(2-methoxyethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]methanol

• ChemBase编号: 707087
• 分子式: C15H21F3N2O2
• 平均质量: 318.3346496
• 单一同位素质量: 318.15551258
• SMILES: C(c1cnc(N2CC(CO)(CCC2)CCOC)cc1)(F)(F)F
• Canonical SMILES: COCCC1(CO)CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H21F3N2O2/c1-22-8-6-14(11-21)5-2-7-20(10-14)13-4-3-12(9-19-13)15(16,17)18/h3-4,9,21H,2,5-8,10-11H2,1H3
• InChIKey: WJZLVLJCRPKVJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methoxyethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]methanol
• 别名: {3-(2-methoxyethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.066554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.108251
• LogD (pH = 7.4): 2.296438
• Log P: 2.2995086
• 摩尔折射率: 78.6842 cm^3
• 极化性: 28.876194 Å^3
• 极化表面积: 45.59 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.55
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6