4-(hydroxymethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-ol

• ChemBase编号: 318034
• 分子式: C16H17F3N2O2
• 平均质量: 326.3135896
• 单一同位素质量: 326.12421245
• SMILES: c1(C(F)(F)F)c2c(c(N3CCC(CC3)(O)CO)ccn2)ccc1
• Canonical SMILES: OCC1(O)CCN(CC1)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O2/c17-16(18,19)12-3-1-2-11-13(4-7-20-14(11)12)21-8-5-15(23,10-22)6-9-21/h1-4,7,22-23H,5-6,8-10H2
• InChIKey: DKMABBLXIVWWHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.71830916
• LogD (pH = 7.4): 1.6044657
• Log P: 1.6685191
• 摩尔折射率: 80.2878 cm^3
• 极化性: 30.667974 Å^3
• 极化表面积: 56.59 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: 2
• Log P: 1.5
• LOG S: -2.86
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2