(3-ethyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 624201
• 分子式: C15H21F3N2O
• 平均质量: 302.3352496
• 单一同位素质量: 302.16059796
• SMILES: C(c1ncc(CN2CC(CO)(CCC2)CC)cc1)(F)(F)F
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C15H21F3N2O/c1-2-14(11-21)6-3-7-20(10-14)9-12-4-5-13(19-8-12)15(16,17)18/h4-5,8,21H,2-3,6-7,9-11H2,1H3
• InChIKey: ARELBNWDYHNUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-ethyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (3-ethyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-3-yl)methanol
• 别名: (3-ethyl-1-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.071733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.019135378
• LogD (pH = 7.4): 1.7919033
• Log P: 2.7178063
• 摩尔折射率: 75.4329 cm^3
• 极化性: 28.473085 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.18
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5