5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]-2-methoxyphenol

• ChemBase编号: 648129
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: N1(Cc2c(F)cccc2)CC(N(Cc2cc(c(cc2)OC)O)C)CCC1
• Canonical SMILES: COc1ccc(cc1O)CN(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H27FN2O2/c1-23(13-16-9-10-21(26-2)20(25)12-16)18-7-5-11-24(15-18)14-17-6-3-4-8-19(17)22/h3-4,6,8-10,12,18,25H,5,7,11,13-15H2,1-2H3
• InChIKey: ZAXLLBZMOFFLTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]-2-methoxyphenol
• IUPAC传统名: 5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]-2-methoxyphenol
• 别名: 5-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.94095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5979955
• LogD (pH = 7.4): 2.317088
• Log P: 3.4825056
• 摩尔折射率: 103.1041 cm^3
• 极化性: 39.744232 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.06
• LOG S: -2.12
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5