4,4-difluoro-1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)piperidine

• ChemBase编号: 784674
• 分子式: C18H25F2NO2
• 平均质量: 325.3934064
• 单一同位素质量: 325.18533549
• SMILES: C1(CCN(Cc2cc(c(cc2)OCC=C(C)C)OC)CC1)(F)F
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C18H25F2NO2/c1-14(2)6-11-23-16-5-4-15(12-17(16)22-3)13-21-9-7-18(19,20)8-10-21/h4-6,12H,7-11,13H2,1-3H3
• InChIKey: IBOYXOWYCMGFNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)piperidine
• IUPAC传统名: 4,4-difluoro-1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)piperidine
• 别名: 4,4-difluoro-1-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0863123
• LogD (pH = 7.4): 3.7030451
• Log P: 4.03027
• 摩尔折射率: 88.2479 cm^3
• 极化性: 33.73118 Å^3
• 极化表面积: 21.7 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: 0
• Log P: 3.19
• LOG S: -3.29
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6