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

• ChemBase编号: 584372
• 分子式: C21H26FNO3
• 平均质量: 359.4344432
• 单一同位素质量: 359.18967192
• SMILES: N1(CC(Cc2ccc(F)cc2)(CO)CCC1)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)CN1CCCC(C1)(CO)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H26FNO3/c1-26-20-11-17(5-8-19(20)25)13-23-10-2-9-21(14-23,15-24)12-16-3-6-18(22)7-4-16/h3-8,11,24-25H,2,9-10,12-15H2,1H3
• InChIKey: NEJCWZQZXNDCHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.961906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.71819675
• LogD (pH = 7.4): 2.48247
• Log P: 3.3349984
• 摩尔折射率: 100.7436 cm^3
• 极化性: 38.768105 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 2.96
• LOG S: -2.95
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5