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

• ChemBase编号: 650566
• 分子式: C19H32N2O
• 平均质量: 304.47018
• 单一同位素质量: 304.25146365
• SMILES: N1(CCc2c(C)cccc2)CCC(CN(CCO)CC)CC1
• Canonical SMILES: OCCN(CC1CCN(CC1)CCc1ccccc1C)CC
• InChI: InChI=1S/C19H32N2O/c1-3-20(14-15-22)16-18-8-11-21(12-9-18)13-10-19-7-5-4-6-17(19)2/h4-7,18,22H,3,8-16H2,1-2H3
• InChIKey: LBLUBTPEEZOCSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.843612
• LogD (pH = 7.4): -1.4744173
• Log P: 2.870838
• 摩尔折射率: 95.7069 cm^3
• 极化性: 37.095787 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: 3.19
• LOG S: -1.69
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7