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

• ChemBase编号: 604790
• 分子式: C17H22F3NO2
• 平均质量: 329.3572896
• 单一同位素质量: 329.16026361
• SMILES: C(c1cc(CCC2CN(C(=O)CCO)CCC2)ccc1)(F)(F)F
• Canonical SMILES: OCCC(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H22F3NO2/c18-17(19,20)15-5-1-3-13(11-15)6-7-14-4-2-9-21(12-14)16(23)8-10-22/h1,3,5,11,14,22H,2,4,6-10,12H2
• InChIKey: DOGAGTCHGRLBBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.771118
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9529572
• LogD (pH = 7.4): 2.9529572
• Log P: 2.9529572
• 摩尔折射率: 82.5452 cm^3
• 极化性: 30.842567 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.28
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6