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

• ChemBase编号: 421544
• 分子式: C25H35FN2O2
• 平均质量: 414.5560032
• 单一同位素质量: 414.26825659
• SMILES: c1(c(cc(cc1C)CN(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)C)O
• Canonical SMILES: COCCN(Cc1cc(C)c(c(c1)C)O)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H35FN2O2/c1-19-14-22(15-20(2)25(19)29)17-28(12-13-30-3)16-21-8-10-27(11-9-21)18-23-6-4-5-7-24(23)26/h4-7,14-15,21,29H,8-13,16-18H2,1-3H3
• InChIKey: ZVSGFFMMPOMXQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.30964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1563469
• LogD (pH = 7.4): 1.8754292
• Log P: 4.595586
• 摩尔折射率: 122.8056 cm^3
• 极化性: 46.975792 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -3.77
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8