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

• ChemBase编号: 782042
• 分子式: C26H38N2O3
• 平均质量: 426.59152
• 单一同位素质量: 426.28824309
• SMILES: N1(CCc2ccc(cc2)OC)CCC(CN(Cc2cc(c(cc2)OC)OCC)C)CC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN(CC1CCN(CC1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C26H38N2O3/c1-5-31-26-18-23(8-11-25(26)30-4)20-27(2)19-22-13-16-28(17-14-22)15-12-21-6-9-24(29-3)10-7-21/h6-11,18,22H,5,12-17,19-20H2,1-4H3
• InChIKey: MJUIGYJCUBENJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethoxy-4-methoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(3-ethoxy-4-methoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: (3-ethoxy-4-methoxybenzyl)({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): -2.183277
• LogD (pH = 7.4): 0.6866476
• Log P: 4.298978
• 摩尔折射率: 128.3756 cm^3
• 极化性: 49.997612 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: 4.69
• LOG S: -3.22
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7