1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-6-methoxyhexan-1-one

• ChemBase编号: 615498
• 分子式: C19H26F3NO3
• 平均质量: 373.4098496
• 单一同位素质量: 373.18647836
• SMILES: C(c1cc(C2(CCN(C(=O)CCCCCOC)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: COCCCCCC(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H26F3NO3/c1-26-13-4-2-3-8-17(24)23-11-9-18(25,10-12-23)15-6-5-7-16(14-15)19(20,21)22/h5-7,14,25H,2-4,8-13H2,1H3
• InChIKey: IKNKQSKNQVCVIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-6-methoxyhexan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-6-methoxyhexan-1-one
• 别名: 1-(6-methoxyhexanoyl)-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): 2.501903
• LogD (pH = 7.4): 2.5019033
• Log P: 2.5019035
• 摩尔折射率: 93.5693 cm^3
• 极化性: 35.300232 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.9
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8