{4-[(4-methoxyphenyl)methyl]-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 659225
• 分子式: C22H26F3NO3
• 平均质量: 409.4419496
• 单一同位素质量: 409.18647836
• SMILES: C(Oc1ccc(CN2CCC(Cc3ccc(cc3)OC)(CC2)CO)cc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1)OC(F)(F)F)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H26F3NO3/c1-28-19-6-2-17(3-7-19)14-21(16-27)10-12-26(13-11-21)15-18-4-8-20(9-5-18)29-22(23,24)25/h2-9,27H,10-16H2,1H3
• InChIKey: KMJAOIQANQPJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methoxyphenyl)methyl]-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-methoxyphenyl)methyl]-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {4-(4-methoxybenzyl)-1-[4-(trifluoromethoxy)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9433014
• LogD (pH = 7.4): 3.6660588
• Log P: 4.9231167
• 摩尔折射率: 101.7706 cm^3
• 极化性: 40.20112 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 4.58
• LOG S: -4.0
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6