4-{[({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-2-methoxyphenol

• ChemBase编号: 770807
• 分子式: C23H31FN2O2
• 平均质量: 386.5028432
• 单一同位素质量: 386.23695646
• SMILES: N1(CCc2c(F)cccc2)CCC(CN(Cc2cc(c(cc2)O)OC)C)CC1
• Canonical SMILES: COc1cc(ccc1O)CN(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C23H31FN2O2/c1-25(17-19-7-8-22(27)23(15-19)28-2)16-18-9-12-26(13-10-18)14-11-20-5-3-4-6-21(20)24/h3-8,15,18,27H,9-14,16-17H2,1-2H3
• InChIKey: LXQUMYLOSNUNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-2-methoxyphenol
• IUPAC传统名: 4-{[({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-2-methoxyphenol
• 别名: 4-{[({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 10.2220545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3575296
• LogD (pH = 7.4): 0.6416546
• Log P: 3.5633764
• 摩尔折射率: 112.8979 cm^3
• 极化性: 43.35583 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -3.33
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7