4-[4-(oxan-4-yl)piperazine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 592725
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCN(CC2)C2CCOCC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C16H23N3O4S/c17-24(21,22)15-3-1-13(2-4-15)16(20)19-9-7-18(8-10-19)14-5-11-23-12-6-14/h1-4,14H,5-12H2,(H2,17,21,22)
• InChIKey: PSCAPEUGZIDVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(oxan-4-yl)piperazine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[4-(oxan-4-yl)piperazine-1-carbonyl]benzenesulfonamide
• 别名: 4-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.945219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3954778
• LogD (pH = 7.4): -0.724202
• Log P: -0.31442532
• 摩尔折射率: 91.6133 cm^3
• 极化性: 35.825462 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: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.43
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 3