{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 408130
• 分子式: C21H25F2NO2
• 平均质量: 361.4255064
• 单一同位素质量: 361.18533549
• SMILES: N1(Cc2c(cc(cc2)OC)F)CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1F)OC)Cc1ccccc1F
• InChI: InChI=1S/C21H25F2NO2/c1-26-18-8-7-17(20(23)11-18)13-24-10-4-9-21(14-24,15-25)12-16-5-2-3-6-19(16)22/h2-3,5-8,11,25H,4,9-10,12-15H2,1H3
• InChIKey: FBJGFINYPNRTED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• 别名: [3-(2-fluorobenzyl)-1-(2-fluoro-4-methoxybenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9724128
• LogD (pH = 7.4): 3.596675
• Log P: 3.9333165
• 摩尔折射率: 98.9791 cm^3
• 极化性: 37.83018 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -3.03
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5