3-methoxy-1-{[2-(trifluoromethoxy)phenyl]methyl}piperidine

• ChemBase编号: 767645
• 分子式: C14H18F3NO2
• 平均质量: 289.2934296
• 单一同位素质量: 289.12896348
• SMILES: C(Oc1c(CN2CC(OC)CCC2)cccc1)(F)(F)F
• Canonical SMILES: COC1CCCN(C1)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H18F3NO2/c1-19-12-6-4-8-18(10-12)9-11-5-2-3-7-13(11)20-14(15,16)17/h2-3,5,7,12H,4,6,8-10H2,1H3
• InChIKey: HAZIDQLDOCWGDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0923014
• LogD (pH = 7.4): 3.5636454
• Log P: 3.7643433
• 摩尔折射率: 65.9257 cm^3
• 极化性: 26.490599 Å^3
• 极化表面积: 21.7 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: 2.83
• LOG S: -2.72
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5