2-{1-[(2,6-difluoro-4-methoxyphenyl)methyl]piperidin-3-yl}propan-2-ol

• ChemBase编号: 675400
• 分子式: C16H23F2NO2
• 平均质量: 299.3561264
• 单一同位素质量: 299.16968542
• SMILES: c1(c(cc(cc1F)OC)F)CN1CC(C(O)(C)C)CCC1
• Canonical SMILES: COc1cc(F)c(c(c1)F)CN1CCCC(C1)C(O)(C)C
• InChI: InChI=1S/C16H23F2NO2/c1-16(2,20)11-5-4-6-19(9-11)10-13-14(17)7-12(21-3)8-15(13)18/h7-8,11,20H,4-6,9-10H2,1-3H3
• InChIKey: PJPIIBOCQZTLLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,6-difluoro-4-methoxyphenyl)methyl]piperidin-3-yl}propan-2-ol
• IUPAC传统名: 2-{1-[(2,6-difluoro-4-methoxyphenyl)methyl]piperidin-3-yl}propan-2-ol
• 别名: 2-[1-(2,6-difluoro-4-methoxybenzyl)piperidin-3-yl]propan-2-ol

理论计算性质

JChem

• Acid pKa: 15.028801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67946357
• LogD (pH = 7.4): 2.2662625
• Log P: 2.559744
• 摩尔折射率: 78.9972 cm^3
• 极化性: 30.194534 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.42
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4