3-[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]propane-1,2-diol

• ChemBase编号: 719843
• 分子式: C20H34N2O2
• 平均质量: 334.49616
• 单一同位素质量: 334.26202834
• SMILES: N1(CCc2c(C)cccc2)CCC(CN(CC(O)CO)CC)CC1
• Canonical SMILES: OCC(CN(CC1CCN(CC1)CCc1ccccc1C)CC)O
• InChI: InChI=1S/C20H34N2O2/c1-3-21(15-20(24)16-23)14-18-8-11-22(12-9-18)13-10-19-7-5-4-6-17(19)2/h4-7,18,20,23-24H,3,8-16H2,1-2H3
• InChIKey: BYFSZLZFBQIJBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]propane-1,2-diol
• IUPAC传统名: 3-[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]propane-1,2-diol
• 别名: 3-[ethyl({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)amino]-1,2-propanediol

理论计算性质

JChem

• Acid pKa: 13.998076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.4257655
• LogD (pH = 7.4): -1.8744519
• Log P: 2.240503
• 摩尔折射率: 101.6694 cm^3
• 极化性: 39.53247 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -1.55
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8