1-{[2-(difluoromethoxy)phenyl]methyl}-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 376504
• 分子式: C25H30F2N2O3
• 平均质量: 444.5141064
• 单一同位素质量: 444.22244927
• SMILES: C(=O)(c1c(OC2CCN(Cc3c(OC(F)F)cccc3)CC2)cccc1)N1CCCCC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1)F
• InChI: InChI=1S/C25H30F2N2O3/c26-25(27)32-22-10-4-2-8-19(22)18-28-16-12-20(13-17-28)31-23-11-5-3-9-21(23)24(30)29-14-6-1-7-15-29/h2-5,8-11,20,25H,1,6-7,12-18H2
• InChIKey: BHFAHHDWWFVRNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6837766
• LogD (pH = 7.4): 4.2294745
• Log P: 4.484299
• 摩尔折射率: 120.0708 cm^3
• 极化性: 45.68884 Å^3
• 极化表面积: 42.01 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: 4.23
• LOG S: -5.1
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7