4-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}-2-methoxyphenol

• ChemBase编号: 630035
• 分子式: C20H24FNO3
• 平均质量: 345.4078632
• 单一同位素质量: 345.17402185
• SMILES: N1(Cc2cc(c(cc2)O)OC)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1cc(ccc1O)CN1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C20H24FNO3/c1-24-20-11-15(4-9-19(20)23)12-22-10-2-3-16(13-22)14-25-18-7-5-17(21)6-8-18/h4-9,11,16,23H,2-3,10,12-14H2,1H3
• InChIKey: GACWKHPVVFQUIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 4-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}-2-methoxyphenol
• 别名: 4-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}methyl)-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.939631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0543188
• LogD (pH = 7.4): 2.8258333
• Log P: 3.6277838
• 摩尔折射率: 95.9646 cm^3
• 极化性: 37.06192 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.6
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6