1-(1-{[4-(difluoromethoxy)phenyl]methyl}azetidin-3-yl)-2-methylpiperidine

• ChemBase编号: 753721
• 分子式: C17H24F2N2O
• 平均质量: 310.3820664
• 单一同位素质量: 310.18566984
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CC(C1)N1CCCCC1C)F
• InChI: InChI=1S/C17H24F2N2O/c1-13-4-2-3-9-21(13)15-11-20(12-15)10-14-5-7-16(8-6-14)22-17(18)19/h5-8,13,15,17H,2-4,9-12H2,1H3
• InChIKey: CYRVNOZBSNHUTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6812684
• LogD (pH = 7.4): 2.296798
• Log P: 3.8575573
• 摩尔折射率: 83.3539 cm^3
• 极化性: 32.2503 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.54
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5