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

• ChemBase编号: 471285
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: c1(CN(CC2CCN(CC2)C)CCc2ccc(cc2)OC)c(O)cccc1OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1c(O)cccc1OC)CC1CCN(CC1)C
• InChI: InChI=1S/C24H34N2O3/c1-25-14-11-20(12-15-25)17-26(16-13-19-7-9-21(28-2)10-8-19)18-22-23(27)5-4-6-24(22)29-3/h4-10,20,27H,11-18H2,1-3H3
• InChIKey: XGECCFBJXOTJKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)phenol
• IUPAC传统名: 3-methoxy-2-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)phenol
• 别名: 3-methoxy-2-({[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.8526907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7829583
• LogD (pH = 7.4): 0.082596116
• Log P: 2.3589432
• 摩尔折射率: 119.1447 cm^3
• 极化性: 46.233986 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: 3.88
• LOG S: -2.05
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7