2-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)phenol

• ChemBase编号: 646059
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: c1(CN(CC2CCN(CC2)C)CCc2ccc(cc2)OC)c(O)cccc1
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1ccccc1O)CC1CCN(CC1)C
• InChI: InChI=1S/C23H32N2O2/c1-24-14-11-20(12-15-24)17-25(18-21-5-3-4-6-23(21)26)16-13-19-7-9-22(27-2)10-8-19/h3-10,20,26H,11-18H2,1-2H3
• InChIKey: MPBRXXQZTMKSIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)phenol
• IUPAC传统名: 2-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)phenol
• 别名: 2-({[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.8537154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6536605
• LogD (pH = 7.4): 0.16230702
• Log P: 2.4751198
• 摩尔折射率: 112.6815 cm^3
• 极化性: 43.73621 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -2.43
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7