{1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 504412
• 分子式: C21H25F2NO2
• 平均质量: 361.4255064
• 单一同位素质量: 361.18533549
• SMILES: c1(CN2CC(Cc3ccc(F)cc3)(CO)CCC2)c(ccc(c1)OC)F
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(OC)ccc1F)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25F2NO2/c1-26-19-7-8-20(23)17(11-19)13-24-10-2-9-21(14-24,15-25)12-16-3-5-18(22)6-4-16/h3-8,11,25H,2,9-10,12-15H2,1H3
• InChIKey: QZOKPRBMOIMNSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl}methanol
• 别名: [3-(4-fluorobenzyl)-1-(2-fluoro-5-methoxybenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6187019
• LogD (pH = 7.4): 3.3579156
• Log P: 3.9333165
• 摩尔折射率: 98.9791 cm^3
• 极化性: 37.828323 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: -3.57
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5