{3-[(4-fluorophenyl)methyl]-1-methylpiperidin-3-yl}methanol

• ChemBase编号: 496409
• 分子式: C14H20FNO
• 平均质量: 237.3131032
• 单一同位素质量: 237.15289249
• SMILES: C1(CN(CCC1)C)(Cc1ccc(F)cc1)CO
• Canonical SMILES: OCC1(CCCN(C1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C14H20FNO/c1-16-8-2-7-14(10-16,11-17)9-12-3-5-13(15)6-4-12/h3-6,17H,2,7-11H2,1H3
• InChIKey: QBJZHPMNQWHCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-methylpiperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-methylpiperidin-3-yl}methanol
• 别名: [3-(4-fluorobenzyl)-1-methyl-3-piperidinyl]methanol

理论计算性质

JChem

• LogD (pH = 5.5): -0.840346
• LogD (pH = 7.4): 0.84716284
• Log P: 2.2238126
• 摩尔折射率: 67.6869 cm^3
• 极化性: 26.049208 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.06047
• 质子受体: 2
• 质子供体: 1

Provided by Chembridge

• Log P: 1.99
• LOG S: -1.44
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1