2-[(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)methyl]benzoic acid

• ChemBase编号: 421024
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C2CN3CCC2CC3)CCN(Cc2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C19H27N3O2/c23-19(24)17-4-2-1-3-16(17)13-21-9-11-22(12-10-21)18-14-20-7-5-15(18)6-8-20/h1-4,15,18H,5-14H2,(H,23,24)
• InChIKey: ZLOOUGBMJCPEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)methyl]benzoic acid
• IUPAC传统名: 2-[(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)methyl]benzoic acid
• 别名: 2-{[4-(1-azabicyclo[2.2.2]oct-3-yl)piperazin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.2936485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2703495
• LogD (pH = 7.4): -1.5261338
• Log P: -1.0547526
• 摩尔折射率: 95.8773 cm^3
• 极化性: 37.139935 Å^3

Provided by Chembridge

• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.22