{1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 663902
• 分子式: C24H30F3NO3
• 平均质量: 437.4951096
• 单一同位素质量: 437.21777849
• SMILES: C(c1cc(CC2(CCN(Cc3cc(c(cc3)OC)OCC)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC(CC1)(CO)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H30F3NO3/c1-3-31-22-14-19(7-8-21(22)30-2)16-28-11-9-23(17-29,10-12-28)15-18-5-4-6-20(13-18)24(25,26)27/h4-8,13-14,29H,3,9-12,15-17H2,1-2H3
• InChIKey: RUABYVOPECVUEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {1-(3-ethoxy-4-methoxybenzyl)-4-[3-(trifluoromethyl)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): 1.8138644
• LogD (pH = 7.4): 3.5827894
• Log P: 4.56899
• 摩尔折射率: 115.8858 cm^3
• 极化性: 43.842537 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -4.69
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5