4-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}phenol

• ChemBase编号: 587260
• 分子式: C24H34N2O
• 平均质量: 366.53956
• 单一同位素质量: 366.26711372
• SMILES: N1(CCc2c(C)cccc2)CCC(CN(Cc2ccc(cc2)O)CC)CC1
• Canonical SMILES: CCN(Cc1ccc(cc1)O)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H34N2O/c1-3-25(18-21-8-10-24(27)11-9-21)19-22-12-15-26(16-13-22)17-14-23-7-5-4-6-20(23)2/h4-11,22,27H,3,12-19H2,1-2H3
• InChIKey: DJIMUXMYSUELBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.750108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7113631
• LogD (pH = 7.4): 0.7917294
• Log P: 3.908387
• 摩尔折射率: 116.0081 cm^3
• 极化性: 44.86356 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 4.89
• LOG S: -3.68
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7