{3-[(2-fluorophenyl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 371263
• 分子式: C20H21F4NO
• 平均质量: 367.3804528
• 单一同位素质量: 367.15592718
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c(F)ccc(c1F)F)Cc1ccccc1F
• InChI: InChI=1S/C20H21F4NO/c21-16-5-2-1-4-14(16)10-20(13-26)8-3-9-25(12-20)11-15-17(22)6-7-18(23)19(15)24/h1-2,4-7,26H,3,8-13H2
• InChIKey: IPXMRCMYAMWNGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-fluorophenyl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-fluorophenyl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}methanol
• 别名: [3-(2-fluorobenzyl)-1-(2,3,6-trifluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060294
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3540041
• LogD (pH = 7.4): 4.3270493
• Log P: 4.3763914
• 摩尔折射率: 92.9487 cm^3
• 极化性: 34.74951 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.01
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5