6-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-5-chloropyridine-3-carboxylic acid

• ChemBase编号: 701625
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: c1(ncc(C(=O)O)cc1Cl)N1CCN(C2CN3CCC2CC3)CC1
• Canonical SMILES: Clc1cc(cnc1N1CCN(CC1)C1CN2CCC1CC2)C(=O)O
• InChI: InChI=1S/C17H23ClN4O2/c18-14-9-13(17(23)24)10-19-16(14)22-7-5-21(6-8-22)15-11-20-3-1-12(15)2-4-20/h9-10,12,15H,1-8,11H2,(H,23,24)
• InChIKey: ASILFIHUSLWBOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-5-chloropyridine-3-carboxylic acid
• IUPAC传统名: 6-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-5-chloropyridine-3-carboxylic acid
• 别名: 6-[4-(1-azabicyclo[2.2.2]oct-3-yl)-1-piperazinyl]-5-chloronicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6476703
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0871964
• LogD (pH = 7.4): -0.7972872
• Log P: -0.8026585
• 摩尔折射率: 94.7246 cm^3
• 极化性: 35.947315 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.77
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3