4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]piperazine-1-sulfonamide

• ChemBase编号: 832074
• 分子式: C14H22ClN3O4S
• 平均质量: 363.86018
• 单一同位素质量: 363.10195488
• SMILES: S(=O)(=O)(N1CCN(Cc2c(cc(c(c2)OCC)OC)Cl)CC1)N
• Canonical SMILES: CCOc1cc(CN2CCN(CC2)S(=O)(=O)N)c(cc1OC)Cl
• InChI: InChI=1S/C14H22ClN3O4S/c1-3-22-14-8-11(12(15)9-13(14)21-2)10-17-4-6-18(7-5-17)23(16,19)20/h8-9H,3-7,10H2,1-2H3,(H2,16,19,20)
• InChIKey: FMVPBWAVNBUJHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]piperazine-1-sulfonamide
• 别名: 4-(2-chloro-5-ethoxy-4-methoxybenzyl)piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5253773
• LogD (pH = 7.4): 0.6709033
• Log P: 0.673151
• 摩尔折射率: 89.7775 cm^3
• 极化性: 35.996346 Å^3
• 极化表面积: 85.1 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.6
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 5