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

• ChemBase编号: 730138
• 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(OC)cccc1OC
• Canonical SMILES: COCCN(Cc1c(OC)cccc1OC)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H35FN2O3/c1-29-16-15-28(19-22-24(30-2)9-6-10-25(22)31-3)17-20-11-13-27(14-12-20)18-21-7-4-5-8-23(21)26/h4-10,20H,11-19H2,1-3H3
• InChIKey: OAFCFFLHRHHSPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-dimethoxyphenyl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• IUPAC传统名: [(2,6-dimethoxyphenyl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• 别名: (2,6-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): -1.0925075
• LogD (pH = 7.4): 2.3435109
• Log P: 3.9069064
• 摩尔折射率: 123.6687 cm^3
• 极化性: 47.874214 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: -2.14
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8