4-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}piperazine-1-sulfonamide

• ChemBase编号: 325476
• 分子式: C17H29N3O3S
• 平均质量: 355.49546
• 单一同位素质量: 355.1929628
• SMILES: S(=O)(=O)(N1CCN(Cc2cc(c(cc2C)OCC)C(C)C)CC1)N
• Canonical SMILES: CCOc1cc(C)c(cc1C(C)C)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C17H29N3O3S/c1-5-23-17-10-14(4)15(11-16(17)13(2)3)12-19-6-8-20(9-7-19)24(18,21)22/h10-11,13H,5-9,12H2,1-4H3,(H2,18,21,22)
• InChIKey: HMDWYDARCSVJQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}piperazine-1-sulfonamide
• IUPAC传统名: 4-[(4-ethoxy-5-isopropyl-2-methylphenyl)methyl]piperazine-1-sulfonamide
• 别名: 4-(4-ethoxy-5-isopropyl-2-methylbenzyl)piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.089039
• LogD (pH = 7.4): 1.949052
• Log P: 1.9852082
• 摩尔折射率: 97.7415 cm^3
• 极化性: 38.74059 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.44
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5