4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazine-1-sulfonamide

• ChemBase编号: 859346
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1CCN(C(=O)C2(c3ccc(cc3)OC)CCCC2)CC1)N
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C17H25N3O4S/c1-24-15-6-4-14(5-7-15)17(8-2-3-9-17)16(21)19-10-12-20(13-11-19)25(18,22)23/h4-7H,2-3,8-13H2,1H3,(H2,18,22,23)
• InChIKey: URLYWELJWQUPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazine-1-sulfonamide
• 别名: 4-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7311421
• LogD (pH = 7.4): 0.7311058
• Log P: 0.7311427
• 摩尔折射率: 94.6167 cm^3
• 极化性: 37.88735 Å^3
• 极化表面积: 92.94 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: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.38
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 3