{3-[(4-fluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 331152
• 分子式: C22H28FNO2
• 平均质量: 357.4616232
• 单一同位素质量: 357.21040736
• SMILES: N1(CC(Cc2ccc(F)cc2)(CO)CCC1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(c(c1)C)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H28FNO2/c1-17-12-19(6-9-21(17)26-2)14-24-11-3-10-22(15-24,16-25)13-18-4-7-20(23)8-5-18/h4-9,12,25H,3,10-11,13-16H2,1-2H3
• InChIKey: FQYPOFKQVKJKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}methanol
• 别名: [3-(4-fluorobenzyl)-1-(4-methoxy-3-methylbenzyl)-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): 1.2245933
• LogD (pH = 7.4): 2.9042072
• Log P: 4.304036
• 摩尔折射率: 103.8039 cm^3
• 极化性: 39.92306 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: 4.2
• LOG S: -3.93
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5