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

• ChemBase编号: 595300
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(CCC(CN(Cc2cc(c(cc2)OC)O)CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1ccc(c(c1)O)OC)CC1CCN(CC1)C
• InChI: InChI=1S/C24H34N2O3/c1-25-13-10-20(11-14-25)17-26(15-12-19-4-7-22(28-2)8-5-19)18-21-6-9-24(29-3)23(27)16-21/h4-9,16,20,27H,10-15,17-18H2,1-3H3
• InChIKey: QPHCPWGHRNYPHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)phenol
• IUPAC传统名: 2-methoxy-5-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)phenol
• 别名: 2-methoxy-5-({[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.523853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9215603
• LogD (pH = 7.4): -0.32635882
• Log P: 3.0666187
• 摩尔折射率: 119.1447 cm^3
• 极化性: 46.23504 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -2.66
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7