1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 776228
• 分子式: C19H19F4NO
• 平均质量: 353.3538728
• 单一同位素质量: 353.14027711
• SMILES: C(c1cc(C2(CCN(CC2)Cc2ccc(F)cc2)O)ccc1)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F4NO/c20-17-6-4-14(5-7-17)13-24-10-8-18(25,9-11-24)15-2-1-3-16(12-15)19(21,22)23/h1-7,12,25H,8-11,13H2
• InChIKey: DUUJPLJVPGJYKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(4-fluorobenzyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931655
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4549414
• LogD (pH = 7.4): 3.2165906
• Log P: 3.9014945
• 摩尔折射率: 89.0173 cm^3
• 极化性: 33.08205 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.21
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4