4-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 836863
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(N)CCCC(=O)N1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H25N3O4S/c1-13-12-18(14-6-3-4-7-15(14)23-2)9-10-19(13)16(20)8-5-11-24(17,21)22/h3-4,6-7,13H,5,8-12H2,1-2H3,(H2,17,21,22)
• InChIKey: HLMAKSVNSVLLRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25778982
• LogD (pH = 7.4): 0.25812623
• Log P: 0.25815
• 摩尔折射率: 92.7759 cm^3
• 极化性: 36.402573 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.19
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6