4-{[3-(cyclopentyloxy)phenyl]methyl}piperazine-1-sulfonamide

• ChemBase编号: 557071
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: S(=O)(=O)(N1CCN(Cc2cc(OC3CCCC3)ccc2)CC1)N
• Canonical SMILES: NS(=O)(=O)N1CCN(CC1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C16H25N3O3S/c17-23(20,21)19-10-8-18(9-11-19)13-14-4-3-7-16(12-14)22-15-5-1-2-6-15/h3-4,7,12,15H,1-2,5-6,8-11,13H2,(H2,17,20,21)
• InChIKey: VZNPHTWLXRYKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(cyclopentyloxy)phenyl]methyl}piperazine-1-sulfonamide
• IUPAC传统名: 4-{[3-(cyclopentyloxy)phenyl]methyl}piperazine-1-sulfonamide
• 别名: 4-[3-(cyclopentyloxy)benzyl]piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57050663
• LogD (pH = 7.4): 1.2058351
• Log P: 1.2246715
• 摩尔折射率: 90.1741 cm^3
• 极化性: 36.33082 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.61
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4