2-({3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenol

• ChemBase编号: 364482
• 分子式: C20H23F2NO2
• 平均质量: 347.3989264
• 单一同位素质量: 347.16968542
• SMILES: N1(Cc2c(O)cccc2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccccc1O)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H23F2NO2/c21-17-7-6-15(18(22)10-17)11-20(14-24)8-3-9-23(13-20)12-16-4-1-2-5-19(16)25/h1-2,4-7,10,24-25H,3,8-9,11-14H2
• InChIKey: XYWWORVLTJKCJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-({3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenol
• 别名: 2-{[3-(2,4-difluorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.232107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6628932
• LogD (pH = 7.4): 2.2716498
• Log P: 2.9734373
• 摩尔折射率: 94.4968 cm^3
• 极化性: 35.924316 Å^3
• 极化表面积: 43.7 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: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -2.75
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5