[(2,3-dimethoxyphenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 428803
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: c1(c(c(OC)ccc1)OC)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cccc(c1OC)OC)CC1CCN(CC1)C
• InChI: InChI=1S/C25H36N2O3/c1-26-15-12-21(13-16-26)18-27(17-14-20-8-10-23(28-2)11-9-20)19-22-6-5-7-24(29-3)25(22)30-4/h5-11,21H,12-19H2,1-4H3
• InChIKey: AUFNZIHUQOASEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-dimethoxyphenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [(2,3-dimethoxyphenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: (2,3-dimethoxybenzyl)[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7286258
• LogD (pH = 7.4): 0.04650166
• Log P: 3.94217
• 摩尔折射率: 123.627 cm^3
• 极化性: 48.153164 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: 4.16
• LOG S: -1.97
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7