3-[(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)oxy]pyridine

• ChemBase编号: 578276
• 分子式: C18H20F2N2O2
• 平均质量: 334.3604064
• 单一同位素质量: 334.14928433
• SMILES: c1(c(OC(F)F)cccc1)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCC(CC1)Oc1cccnc1)F
• InChI: InChI=1S/C18H20F2N2O2/c19-18(20)24-17-6-2-1-4-14(17)13-22-10-7-15(8-11-22)23-16-5-3-9-21-12-16/h1-6,9,12,15,18H,7-8,10-11,13H2
• InChIKey: LXZQYYQLSXPKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)oxy]pyridine
• IUPAC传统名: 3-[(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)oxy]pyridine
• 别名: 3-({1-[2-(difluoromethoxy)benzyl]piperidin-4-yl}oxy)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.285315
• LogD (pH = 7.4): 2.8673232
• Log P: 3.1182683
• 摩尔折射率: 86.9001 cm^3
• 极化性: 33.487938 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.17
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6