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

• ChemBase编号: 377944
• 分子式: C20H23ClFNO2
• 平均质量: 363.8535232
• 单一同位素质量: 363.14013488
• SMILES: N1(CC(Cc2c(F)cccc2)(CO)CCC1)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(c(c1)Cl)O)Cc1ccccc1F
• InChI: InChI=1S/C20H23ClFNO2/c21-17-10-15(6-7-19(17)25)12-23-9-3-8-20(13-23,14-24)11-16-4-1-2-5-18(16)22/h1-2,4-7,10,24-25H,3,8-9,11-14H2
• InChIKey: BDPDRQCSYARXLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.091291
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2237854
• LogD (pH = 7.4): 3.7603166
• Log P: 3.7842207
• 摩尔折射率: 99.0852 cm^3
• 极化性: 38.143044 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: 3.79
• LOG S: -3.06
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5