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

• ChemBase编号: 386061
• 分子式: C22H28FNO2
• 平均质量: 357.4616232
• 单一同位素质量: 357.21040736
• SMILES: N1(CC(Cc2c(F)cccc2)(CO)CCC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCCC(C1)(CO)Cc1ccccc1F
• InChI: InChI=1S/C22H28FNO2/c1-2-26-20-10-8-18(9-11-20)15-24-13-5-12-22(16-24,17-25)14-19-6-3-4-7-21(19)23/h3-4,6-11,25H,2,5,12-17H2,1H3
• InChIKey: VKPQAOYTQUMRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(4-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-(4-ethoxybenzyl)-3-(2-fluorobenzyl)-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): 1.4731755
• LogD (pH = 7.4): 3.2468247
• Log P: 4.1474223
• 摩尔折射率: 103.5113 cm^3
• 极化性: 40.001255 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -3.19
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5