[(2,6-dimethoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 487543
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: c1(CN(CC2CCN(CCc3ccc(cc3)OC)CC2)C)c(OC)cccc1OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1c(OC)cccc1OC)C
• InChI: InChI=1S/C25H36N2O3/c1-26(19-23-24(29-3)6-5-7-25(23)30-4)18-21-13-16-27(17-14-21)15-12-20-8-10-22(28-2)11-9-20/h5-11,21H,12-19H2,1-4H3
• InChIKey: HHIMNGUBZHPRDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-dimethoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(2,6-dimethoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: (2,6-dimethoxybenzyl)({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8391243
• LogD (pH = 7.4): 1.3069434
• Log P: 3.94217
• 摩尔折射率: 123.627 cm^3
• 极化性: 48.15184 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.68
• LOG S: -2.67
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7