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

• ChemBase编号: 826819
• 分子式: C25H36N2O2
• 平均质量: 396.56554
• 单一同位素质量: 396.2776784
• SMILES: N1(CCc2ccc(cc2)OC)CCC(CN(Cc2ccc(cc2)OCC)C)CC1
• Canonical SMILES: CCOc1ccc(cc1)CN(CC1CCN(CC1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C25H36N2O2/c1-4-29-25-11-7-22(8-12-25)19-26(2)20-23-14-17-27(18-15-23)16-13-21-5-9-24(28-3)10-6-21/h5-12,23H,4,13-20H2,1-3H3
• InChIKey: YOXLLRMJHDSRIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0931354
• LogD (pH = 7.4): 0.6415806
• Log P: 4.4566493
• 摩尔折射率: 121.9124 cm^3
• 极化性: 47.501526 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 4.95
• LOG S: -3.45
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7