methyl 2-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 472732
• 分子式: C21H23F3N2O3
• 平均质量: 408.4141296
• 单一同位素质量: 408.16607727
• SMILES: c1(c(C(=O)OC)cccn1)N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: COC(=O)c1cccnc1N1CCC(CC1)(CO)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O3/c1-29-19(28)17-6-3-9-25-18(17)26-10-7-20(14-27,8-11-26)13-15-4-2-5-16(12-15)21(22,23)24/h2-6,9,12,27H,7-8,10-11,13-14H2,1H3
• InChIKey: MAQNTOHYQQVZCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]pyridine-3-carboxylate
• 别名: methyl 2-{4-(hydroxymethyl)-4-[3-(trifluoromethyl)benzyl]piperidin-1-yl}nicotinate

理论计算性质

JChem

• Acid pKa: 15.094916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9995902
• LogD (pH = 7.4): 4.0734005
• Log P: 4.0744343
• 摩尔折射率: 104.2786 cm^3
• 极化性: 38.378906 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.08
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7