5-({4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)-2-methoxyphenol

• ChemBase编号: 603906
• 分子式: C21H26FNO3
• 平均质量: 359.4344432
• 单一同位素质量: 359.18967192
• SMILES: N1(Cc2cc(c(cc2)OC)O)CCC(Cc2cc(F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(c(c1)O)OC)Cc1cccc(c1)F
• InChI: InChI=1S/C21H26FNO3/c1-26-20-6-5-17(12-19(20)25)14-23-9-7-21(15-24,8-10-23)13-16-3-2-4-18(22)11-16/h2-6,11-12,24-25H,7-10,13-15H2,1H3
• InChIKey: LNOJQFCSFLJQLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.874835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8000795
• LogD (pH = 7.4): 2.5661473
• Log P: 3.2134826
• 摩尔折射率: 100.8976 cm^3
• 极化性: 38.768555 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: -2.8
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5