{3-[(3-methoxyphenyl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl}methanol

• ChemBase编号: 723515
• 分子式: C22H26F3NO2
• 平均质量: 393.4425496
• 单一同位素质量: 393.19156374
• SMILES: C(c1c(CN2CC(Cc3cc(OC)ccc3)(CO)CCC2)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccccc1C(F)(F)F)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H26F3NO2/c1-28-19-8-4-6-17(12-19)13-21(16-27)10-5-11-26(15-21)14-18-7-2-3-9-20(18)22(23,24)25/h2-4,6-9,12,27H,5,10-11,13-16H2,1H3
• InChIKey: WTFDLVOXRSALKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-methoxyphenyl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-methoxyphenyl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl}methanol
• 别名: {3-(3-methoxybenzyl)-1-[2-(trifluoromethyl)benzyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9594488
• LogD (pH = 7.4): 3.7317886
• Log P: 4.525761
• 摩尔折射率: 104.52 cm^3
• 极化性: 39.465443 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -3.86
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5