N-cyclobutyl-4-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]sulfonyl}benzamide

• ChemBase编号: 519553
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1CC(N(CC1)C)CO)c1ccc(C(=O)NC2CCC2)cc1
• Canonical SMILES: OCC1CN(CCN1C)S(=O)(=O)c1ccc(cc1)C(=O)NC1CCC1
• InChI: InChI=1S/C17H25N3O4S/c1-19-9-10-20(11-15(19)12-21)25(23,24)16-7-5-13(6-8-16)17(22)18-14-3-2-4-14/h5-8,14-15,21H,2-4,9-12H2,1H3,(H,18,22)
• InChIKey: RCHATYFAYMGFNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-4-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]sulfonyl}benzamide
• IUPAC传统名: N-cyclobutyl-4-[3-(hydroxymethyl)-4-methylpiperazin-1-ylsulfonyl]benzamide
• 别名: N-cyclobutyl-4-{[3-(hydroxymethyl)-4-methyl-1-piperazinyl]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.044978
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28016725
• LogD (pH = 7.4): 0.21587656
• Log P: 0.22786291
• 摩尔折射率: 95.8092 cm^3
• 极化性: 37.5874 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.24
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4