(4-{[3-(trifluoromethyl)phenyl]methyl}-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl)methanol

• ChemBase编号: 657835
• 分子式: C24H30F3NO4
• 平均质量: 453.4945096
• 单一同位素质量: 453.21269311
• SMILES: C(c1cc(CC2(CCN(Cc3c(cc(c(c3)OC)OC)OC)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCC(CC1)(CO)Cc1cccc(c1)C(F)(F)F)OC
• InChI: InChI=1S/C24H30F3NO4/c1-30-20-13-22(32-3)21(31-2)12-18(20)15-28-9-7-23(16-29,8-10-28)14-17-5-4-6-19(11-17)24(25,26)27/h4-6,11-13,29H,7-10,14-16H2,1-3H3
• InChIKey: JASUUFWBXBFJLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[3-(trifluoromethyl)phenyl]methyl}-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl)methanol
• IUPAC传统名: (4-{[3-(trifluoromethyl)phenyl]methyl}-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl)methanol
• 别名: [4-[3-(trifluoromethyl)benzyl]-1-(2,4,5-trimethoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6763538
• LogD (pH = 7.4): 3.427751
• Log P: 4.054511
• 摩尔折射率: 117.6004 cm^3
• 极化性: 44.56136 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -4.34
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5