[(3,4-dimethoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 625611
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: N1(CC(CN(Cc2cc(c(cc2)OC)OC)C)CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C25H36N2O3/c1-26(17-21-9-12-24(29-3)25(16-21)30-4)18-22-6-5-14-27(19-22)15-13-20-7-10-23(28-2)11-8-20/h7-12,16,22H,5-6,13-15,17-19H2,1-4H3
• InChIKey: QOFXMZAVCRDHRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5078884
• LogD (pH = 7.4): 1.1413596
• Log P: 3.9837267
• 摩尔折射率: 123.5282 cm^3
• 极化性: 48.152924 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: 4.33
• LOG S: -2.74
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7