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

• ChemBase编号: 556252
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: c1(CN(CC2CCN(CCc3c(OC)cccc3)CC2)C)c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(Cc1ccccc1OC)C
• InChI: InChI=1S/C24H34N2O2/c1-25(19-22-9-5-7-11-24(22)28-3)18-20-12-15-26(16-13-20)17-14-21-8-4-6-10-23(21)27-2/h4-11,20H,12-19H2,1-3H3
• InChIKey: HYTJVKBUSIMSTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)[(2-methoxyphenyl)methyl]methylamine
• IUPAC传统名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)[(2-methoxyphenyl)methyl]methylamine
• 别名: (2-methoxybenzyl)({1-[2-(2-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): -2.1096
• LogD (pH = 7.4): 1.0527608
• Log P: 4.099841
• 摩尔折射率: 117.1638 cm^3
• 极化性: 45.657574 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -2.92
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7