[(3,4-dimethoxyphenyl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine

• ChemBase编号: 709544
• 分子式: C25H35FN2O3
• 平均质量: 430.5554032
• 单一同位素质量: 430.26317121
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(Cc2cc(c(cc2)OC)OC)CCOC)CC1
• Canonical SMILES: COCCN(Cc1ccc(c(c1)OC)OC)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H35FN2O3/c1-29-15-14-28(18-21-8-9-24(30-2)25(16-21)31-3)17-20-10-12-27(13-11-20)19-22-6-4-5-7-23(22)26/h4-9,16,20H,10-15,17-19H2,1-3H3
• InChIKey: CTEWTGOKZRNIAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• 别名: (3,4-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): -2.1001098
• LogD (pH = 7.4): 1.145949
• Log P: 3.9069064
• 摩尔折射率: 123.6687 cm^3
• 极化性: 47.875275 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: 4.35
• LOG S: -2.21
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8