1-[(6-ethoxypyridin-3-yl)methyl]-4-(pyrrolidin-3-yl)piperazine

• ChemBase编号: 766395
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(CCN(Cc2cnc(cc2)OCC)CC1)C1CCNC1
• Canonical SMILES: CCOc1ccc(cn1)CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C16H26N4O/c1-2-21-16-4-3-14(11-18-16)13-19-7-9-20(10-8-19)15-5-6-17-12-15/h3-4,11,15,17H,2,5-10,12-13H2,1H3
• InChIKey: NUKUNZHBSQADJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-ethoxypyridin-3-yl)methyl]-4-(pyrrolidin-3-yl)piperazine
• IUPAC传统名: 1-[(6-ethoxypyridin-3-yl)methyl]-4-(pyrrolidin-3-yl)piperazine
• 别名: 1-[(6-ethoxypyridin-3-yl)methyl]-4-pyrrolidin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.958047
• LogD (pH = 7.4): -2.2698526
• Log P: 0.9214824
• 摩尔折射率: 85.3102 cm^3
• 极化性: 33.489662 Å^3
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -0.37
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 5