4,4-difluoro-1-[(2-methoxy-3,5-dimethylphenyl)methyl]piperidine

• ChemBase编号: 724706
• 分子式: C15H21F2NO
• 平均质量: 269.3301464
• 单一同位素质量: 269.15912074
• SMILES: c1(c(c(cc(c1)C)C)OC)CN1CCC(CC1)(F)F
• Canonical SMILES: COc1c(CN2CCC(CC2)(F)F)cc(cc1C)C
• InChI: InChI=1S/C15H21F2NO/c1-11-8-12(2)14(19-3)13(9-11)10-18-6-4-15(16,17)5-7-18/h8-9H,4-7,10H2,1-3H3
• InChIKey: QYEFEPMUBVYABH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-[(2-methoxy-3,5-dimethylphenyl)methyl]piperidine
• IUPAC传统名: 4,4-difluoro-1-[(2-methoxy-3,5-dimethylphenyl)methyl]piperidine
• 别名: 4,4-difluoro-1-(2-methoxy-3,5-dimethylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5319262
• LogD (pH = 7.4): 3.2726066
• Log P: 3.853538
• 摩尔折射率: 72.7489 cm^3
• 极化性: 27.620787 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.21
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3