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

• ChemBase编号: 584766
• 分子式: C22H28FNO3
• 平均质量: 373.4610232
• 单一同位素质量: 373.20532198
• SMILES: N1(CC(Cc2ccc(F)cc2)(CO)CCC1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)(CO)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H28FNO3/c23-20-6-2-18(3-7-20)14-22(17-26)10-1-11-24(16-22)15-19-4-8-21(9-5-19)27-13-12-25/h2-9,25-26H,1,10-17H2
• InChIKey: OKGWQVYXURVLIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.779774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09347929
• LogD (pH = 7.4): 1.8062533
• Log P: 3.1005125
• 摩尔折射率: 105.055 cm^3
• 极化性: 40.621513 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -2.96
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8