N-{2-[({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)amino]ethyl}acetamide

• ChemBase编号: 504619
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(CC(COc2c(CNCCNC(=O)C)cccc2)O)CCCCC1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCCNC(=O)C
• InChI: InChI=1S/C19H31N3O3/c1-16(23)21-10-9-20-13-17-7-3-4-8-19(17)25-15-18(24)14-22-11-5-2-6-12-22/h3-4,7-8,18,20,24H,2,5-6,9-15H2,1H3,(H,21,23)
• InChIKey: MQPTZKBAADOSJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)amino]ethyl}acetamide
• IUPAC传统名: N-{2-[({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)amino]ethyl}acetamide
• 别名: N-[2-({2-[2-hydroxy-3-(1-piperidinyl)propoxy]benzyl}amino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.064304
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.1612077
• LogD (pH = 7.4): -1.7786778
• Log P: 0.6344619
• 摩尔折射率: 99.2864 cm^3
• 极化性: 39.09289 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.28
• LOG S: -1.01
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 10