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

• ChemBase编号: 689301
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1(CCc2c(OC)cccc2)CCC(CN(CC(O)CO)C)CC1
• Canonical SMILES: OCC(CN(CC1CCN(CC1)CCc1ccccc1OC)C)O
• InChI: InChI=1S/C19H32N2O3/c1-20(14-18(23)15-22)13-16-7-10-21(11-8-16)12-9-17-5-3-4-6-19(17)24-2/h3-6,16,18,22-23H,7-15H2,1-2H3
• InChIKey: ZUZKSQLYCJIETH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.998281
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1846976
• LogD (pH = 7.4): -2.2434654
• Log P: 1.2126025
• 摩尔折射率: 98.3428 cm^3
• 极化性: 38.431225 Å^3
• 极化表面积: 56.17 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: 2
• Log P: 2.27
• LOG S: -1.24
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8