2-methoxy-5-{[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amino]methyl}phenol

• ChemBase编号: 708191
• 分子式: C26H38N2O3
• 平均质量: 426.59152
• 单一同位素质量: 426.28824309
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(Cc2cc(c(cc2)OC)O)CC(C)C)CC1
• Canonical SMILES: COc1ccc(cc1O)CN(CC1CCN(CC1)Cc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C26H38N2O3/c1-20(2)16-28(18-22-9-10-26(31-4)24(29)15-22)17-21-11-13-27(14-12-21)19-23-7-5-6-8-25(23)30-3/h5-10,15,20-21,29H,11-14,16-19H2,1-4H3
• InChIKey: PYYLSEMCPWPASB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amino]methyl}phenol
• IUPAC传统名: 2-methoxy-5-{[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amino]methyl}phenol
• 别名: 5-[(isobutyl{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}amino)methyl]-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.428565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6881948
• LogD (pH = 7.4): 0.96449435
• Log P: 3.9424949
• 摩尔折射率: 128.1339 cm^3
• 极化性: 50.000935 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 5.0
• LOG S: -3.23
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7