3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-ol

• ChemBase编号: 580930
• 分子式: C17H24F3NO
• 平均质量: 315.3737696
• 单一同位素质量: 315.18099905
• SMILES: C(c1c(CCC2CN(CCCO)CCC2)cccc1)(F)(F)F
• Canonical SMILES: OCCCN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H24F3NO/c18-17(19,20)16-7-2-1-6-15(16)9-8-14-5-3-10-21(13-14)11-4-12-22/h1-2,6-7,14,22H,3-5,8-13H2
• InChIKey: BSRQQKNGNFTIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-ol
• IUPAC传统名: 3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-ol
• 别名: 3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.933373
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.25774777
• LogD (pH = 7.4): 1.4212239
• Log P: 3.676156
• 摩尔折射率: 83.0301 cm^3
• 极化性: 31.066685 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.48
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7