1-{2-[({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)amino]ethyl}piperidin-3-ol

• ChemBase编号: 665090
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1cn(cc1)CCOc1c(CNCCN2CC(O)CCC2)cccc1OC
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CNCCN1CCCC(C1)O
• InChI: InChI=1S/C20H30N4O3/c1-26-19-6-2-4-17(20(19)27-13-12-24-11-8-22-16-24)14-21-7-10-23-9-3-5-18(25)15-23/h2,4,6,8,11,16,18,21,25H,3,5,7,9-10,12-15H2,1H3
• InChIKey: ZCICBJPIRGYNCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)amino]ethyl}piperidin-3-ol
• IUPAC传统名: 1-{2-[({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)amino]ethyl}piperidin-3-ol
• 别名: 1-[2-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}amino)ethyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886424
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2535746
• LogD (pH = 7.4): -0.5582967
• Log P: 0.9172861
• 摩尔折射率: 105.6955 cm^3
• 极化性: 41.208477 Å^3
• 极化表面积: 71.78 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: 6
• 质子供体: 2
• Log P: 1.24
• LOG S: -1.98
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 10