4-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 824447
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: S(=O)(=O)(c1ccc(CN2CC(N(CC2)C(C)C)CC)cc1)NC
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C17H29N3O2S/c1-5-16-13-19(10-11-20(16)14(2)3)12-15-6-8-17(9-7-15)23(21,22)18-4/h6-9,14,16,18H,5,10-13H2,1-4H3
• InChIKey: WCSLUPMLMGWWJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]-N-methylbenzenesulfonamide
• 别名: 4-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.217553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97757
• LogD (pH = 7.4): 0.5233443
• Log P: 2.0539284
• 摩尔折射率: 95.8156 cm^3
• 极化性: 38.174606 Å^3
• 极化表面积: 52.65 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: 1.58
• LOG S: -2.02
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5