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

• ChemBase编号: 403879
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: N1(Cc2cc(OC(F)F)ccc2)CCC(CC1)OCc1cnccc1
• Canonical SMILES: FC(Oc1cccc(c1)CN1CCC(CC1)OCc1cccnc1)F
• InChI: InChI=1S/C19H22F2N2O2/c20-19(21)25-18-5-1-3-15(11-18)13-23-9-6-17(7-10-23)24-14-16-4-2-8-22-12-16/h1-5,8,11-12,17,19H,6-7,9-10,13-14H2
• InChIKey: JPBNFTVBDWYKMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2555323
• LogD (pH = 7.4): 2.0658548
• Log P: 3.1517162
• 摩尔折射率: 92.004 cm^3
• 极化性: 35.328598 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -1.64
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7