3-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}piperidin-3-ol

• ChemBase编号: 667060
• 分子式: C17H23FN2O
• 平均质量: 290.3757232
• 单一同位素质量: 290.17944159
• SMILES: C1(=CCN(CC2(O)CNCCC2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)CC1(O)CCCNC1
• InChI: InChI=1S/C17H23FN2O/c18-16-4-2-14(3-5-16)15-6-10-20(11-7-15)13-17(21)8-1-9-19-12-17/h2-6,19,21H,1,7-13H2
• InChIKey: COCIFGUQEFGVGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-{[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}piperidin-3-ol
• 别名: 3-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.049934
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.2738292
• LogD (pH = 7.4): -0.8788373
• Log P: 1.8279498
• 摩尔折射率: 83.8036 cm^3
• 极化性: 32.27864 Å^3
• 极化表面积: 35.5 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: 2.01
• LOG S: -2.03
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3