2-(3-{[methyl(3,3,3-trifluoropropyl)amino]methyl}piperidin-1-yl)ethan-1-ol

• ChemBase编号: 535086
• 分子式: C12H23F3N2O
• 平均质量: 268.3190296
• 单一同位素质量: 268.17624803
• SMILES: C(CCN(CC1CN(CCC1)CCO)C)(F)(F)F
• Canonical SMILES: OCCN1CCCC(C1)CN(CCC(F)(F)F)C
• InChI: InChI=1S/C12H23F3N2O/c1-16(6-4-12(13,14)15)9-11-3-2-5-17(10-11)7-8-18/h11,18H,2-10H2,1H3
• InChIKey: YTERNYBKHGNKLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[methyl(3,3,3-trifluoropropyl)amino]methyl}piperidin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-{[methyl(3,3,3-trifluoropropyl)amino]methyl}piperidin-1-yl)ethanol
• 别名: 2-(3-{[methyl(3,3,3-trifluoropropyl)amino]methyl}piperidin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.070342
• LogD (pH = 7.4): -1.2692728
• Log P: 1.002672
• 摩尔折射率: 66.3526 cm^3
• 极化性: 25.035162 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -1.69
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6