1-(oxane-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 857739
• 分子式: C18H22F3NO3
• 平均质量: 357.3673896
• 单一同位素质量: 357.15517823
• SMILES: C(c1cc(C2(CCN(C(=O)C3CCOCC3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C1CCOCC1
• InChI: InChI=1S/C18H22F3NO3/c19-18(20,21)15-3-1-2-14(12-15)17(24)6-8-22(9-7-17)16(23)13-4-10-25-11-5-13/h1-3,12-13,24H,4-11H2
• InChIKey: MOLXPEMSHGHPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxane-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(oxane-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(tetrahydro-2H-pyran-4-ylcarbonyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6822188
• LogD (pH = 7.4): 1.6822194
• Log P: 1.6822195
• 摩尔折射率: 87.2102 cm^3
• 极化性: 32.780354 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.28
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3