N-{4-[3-methyl-4-(propan-2-yl)piperazine-1-carbonyl]phenyl}ethane-1-sulfonamide

• ChemBase编号: 736293
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N2CC(N(CC2)C(C)C)C)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1CCN(C(C1)C)C(C)C
• InChI: InChI=1S/C17H27N3O3S/c1-5-24(22,23)18-16-8-6-15(7-9-16)17(21)19-10-11-20(13(2)3)14(4)12-19/h6-9,13-14,18H,5,10-12H2,1-4H3
• InChIKey: XOSXMLLIUROPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[3-methyl-4-(propan-2-yl)piperazine-1-carbonyl]phenyl}ethane-1-sulfonamide
• IUPAC传统名: N-[4-(4-isopropyl-3-methylpiperazine-1-carbonyl)phenyl]ethanesulfonamide
• 别名: N-{4-[(4-isopropyl-3-methylpiperazin-1-yl)carbonyl]phenyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.20632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99752945
• LogD (pH = 7.4): 0.7037796
• Log P: 0.9882077
• 摩尔折射率: 96.1217 cm^3
• 极化性: 37.68913 Å^3
• 极化表面积: 69.72 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: 1.42
• LOG S: -2.99
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4