1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-propoxypropan-1-one

• ChemBase编号: 372744
• 分子式: C18H24F3NO3
• 平均质量: 359.3832696
• 单一同位素质量: 359.17082829
• SMILES: C(c1cc(C2(CCN(C(=O)C(OCCC)C)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: CCCOC(C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H24F3NO3/c1-3-11-25-13(2)16(23)22-9-7-17(24,8-10-22)14-5-4-6-15(12-14)18(19,20)21/h4-6,12-13,24H,3,7-11H2,1-2H3
• InChIKey: VNUNDULQAMXJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-propoxypropan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-propoxypropan-1-one
• 别名: 1-(2-propoxypropanoyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5351868
• LogD (pH = 7.4): 2.5351865
• Log P: 2.5351868
• 摩尔折射率: 88.6794 cm^3
• 极化性: 33.48149 Å^3
• 极化表面积: 49.77 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: 2.82
• LOG S: -4.23
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6