4-({3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)-2,6-dimethylphenol

• ChemBase编号: 698168
• 分子式: C22H28FNO2
• 平均质量: 357.4616232
• 单一同位素质量: 357.21040736
• SMILES: N1(CC(Cc2ccc(F)cc2)(CO)CCC1)Cc1cc(c(c(c1)C)O)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(C)c(c(c1)C)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H28FNO2/c1-16-10-19(11-17(2)21(16)26)13-24-9-3-8-22(14-24,15-25)12-18-4-6-20(23)7-5-18/h4-7,10-11,25-26H,3,8-9,12-15H2,1-2H3
• InChIKey: XTNAKOWNMVUYBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)-2,6-dimethylphenol
• IUPAC传统名: 4-({3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)-2,6-dimethylphenol
• 别名: 4-{[3-(4-fluorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]methyl}-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.233184
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5199636
• LogD (pH = 7.4): 3.1534941
• Log P: 4.4294534
• 摩尔折射率: 104.3628 cm^3
• 极化性: 39.774483 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: 4.01
• LOG S: -3.83
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5