4-{4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 832183
• 分子式: C17H25F2NO
• 平均质量: 297.3833064
• 单一同位素质量: 297.19042087
• SMILES: C1(CCN(CC1)Cc1ccc(CCC(O)(C)C)cc1)(F)F
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCC(CC1)(F)F)(O)C
• InChI: InChI=1S/C17H25F2NO/c1-16(2,21)8-7-14-3-5-15(6-4-14)13-20-11-9-17(18,19)10-12-20/h3-6,21H,7-13H2,1-2H3
• InChIKey: KGIOIJHHSNLHLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-{4-[(4,4-difluoro-1-piperidinyl)methyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0113575
• LogD (pH = 7.4): 2.7854915
• Log P: 3.6473985
• 摩尔折射率: 81.4322 cm^3
• 极化性: 31.307877 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.01
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5