{1-[1-(4-fluorophenyl)piperidin-4-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 446739
• 分子式: C20H31FN2O2
• 平均质量: 350.4707432
• 单一同位素质量: 350.23695646
• SMILES: N1(C2CCN(c3ccc(cc3)F)CC2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H31FN2O2/c1-25-14-10-20(16-24)9-2-11-23(15-20)19-7-12-22(13-8-19)18-5-3-17(21)4-6-18/h3-6,19,24H,2,7-16H2,1H3
• InChIKey: KJQPCTWKWHRRRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-fluorophenyl)piperidin-4-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[1-(4-fluorophenyl)piperidin-4-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1'-(4-fluorophenyl)-3-(2-methoxyethyl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.067299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1784269
• LogD (pH = 7.4): 0.091013424
• Log P: 2.214383
• 摩尔折射率: 100.2214 cm^3
• 极化性: 38.285683 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.69
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6