(2-methoxyethyl)[(4-methoxyphenyl)methyl]({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 628702
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(Cc2ccc(cc2)OC)CCOC)CC1
• Canonical SMILES: COCCN(Cc1ccc(cc1)OC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C25H36N2O3/c1-28-17-16-27(18-21-8-10-24(29-2)11-9-21)19-22-12-14-26(15-13-22)20-23-6-4-5-7-25(23)30-3/h4-11,22H,12-20H2,1-3H3
• InChIKey: MYQZWMWTHNEZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(4-methoxyphenyl)methyl]({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: (2-methoxyethyl)[(4-methoxyphenyl)methyl]({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• 别名: (4-methoxybenzyl){[1-(2-methoxybenzyl)-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): -2.5824137
• LogD (pH = 7.4): 0.48012218
• Log P: 3.7642045
• 摩尔折射率: 123.4523 cm^3
• 极化性: 48.244816 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: 4.38
• LOG S: -1.53
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8