1-[(3,4-difluorophenyl)methyl]-3-(2-methoxyethyl)piperidine

• ChemBase编号: 531962
• 分子式: C15H21F2NO
• 平均质量: 269.3301464
• 单一同位素质量: 269.15912074
• SMILES: N1(Cc2cc(c(cc2)F)F)CC(CCC1)CCOC
• Canonical SMILES: COCCC1CCCN(C1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H21F2NO/c1-19-8-6-12-3-2-7-18(10-12)11-13-4-5-14(16)15(17)9-13/h4-5,9,12H,2-3,6-8,10-11H2,1H3
• InChIKey: ABWBFHNVLWKMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-(2-methoxyethyl)piperidine
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-(2-methoxyethyl)piperidine
• 别名: 1-(3,4-difluorobenzyl)-3-(2-methoxyethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5384909
• LogD (pH = 7.4): 2.3084276
• Log P: 3.066402
• 摩尔折射率: 72.928 cm^3
• 极化性: 27.718964 Å^3
• 极化表面积: 12.47 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: 2
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.37
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5