1-{[2-(difluoromethoxy)phenyl]methyl}-4-(3-methoxypropyl)piperidine

• ChemBase编号: 602523
• 分子式: C17H25F2NO2
• 平均质量: 313.3827064
• 单一同位素质量: 313.18533549
• SMILES: c1(c(OC(F)F)cccc1)CN1CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C17H25F2NO2/c1-21-12-4-5-14-8-10-20(11-9-14)13-15-6-2-3-7-16(15)22-17(18)19/h2-3,6-7,14,17H,4-5,8-13H2,1H3
• InChIKey: AMJFLVHUMOUOCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(difluoromethoxy)phenyl]methyl}-4-(3-methoxypropyl)piperidine
• IUPAC传统名: 1-{[2-(difluoromethoxy)phenyl]methyl}-4-(3-methoxypropyl)piperidine
• 别名: 1-[2-(difluoromethoxy)benzyl]-4-(3-methoxypropyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4147882
• LogD (pH = 7.4): 3.182544
• Log P: 3.9167001
• 摩尔折射率: 83.6453 cm^3
• 极化性: 32.161697 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.07
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 8