4-[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl]piperazine-1-sulfonamide

• ChemBase编号: 446927
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S(=O)(=O)(N1CCN(CC1)Cc1ccc(OC23CN(CC2)CCC3)cc1)N
• Canonical SMILES: NS(=O)(=O)N1CCN(CC1)Cc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C18H28N4O3S/c19-26(23,24)22-12-10-20(11-13-22)14-16-2-4-17(5-3-16)25-18-6-1-8-21(15-18)9-7-18/h2-5H,1,6-15H2,(H2,19,23,24)
• InChIKey: AFFLMQHUGCTHRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl]piperazine-1-sulfonamide
• 别名: 4-[4-(1-azabicyclo[3.2.1]oct-5-yloxy)benzyl]piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.427407
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8871744
• LogD (pH = 7.4): -2.1686337
• Log P: 0.021351516
• 摩尔折射率: 101.7772 cm^3
• 极化性: 40.812183 Å^3
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.23
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 4