[(2,5-dimethoxyphenyl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine

• ChemBase编号: 333185
• 分子式: C25H35FN2O3
• 平均质量: 430.5554032
• 单一同位素质量: 430.26317121
• SMILES: c1(CN(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)c(ccc(c1)OC)OC
• Canonical SMILES: COCCN(Cc1cc(OC)ccc1OC)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H35FN2O3/c1-29-15-14-28(19-22-16-23(30-2)8-9-25(22)31-3)17-20-10-12-27(13-11-20)18-21-6-4-5-7-24(21)26/h4-9,16,20H,10-15,17-19H2,1-3H3
• InChIKey: OBGIEODUEYKAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,5-dimethoxyphenyl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• IUPAC传统名: [(2,5-dimethoxyphenyl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• 别名: (2,5-dimethoxybenzyl){[1-(2-fluorobenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7769543
• LogD (pH = 7.4): 1.7164462
• Log P: 3.9069064
• 摩尔折射率: 123.6687 cm^3
• 极化性: 47.873055 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.7
• LOG S: -2.05
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8