N-cyclobutyl-3-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]sulfonyl}benzamide

• ChemBase编号: 446690
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1CC(N(CC1)C)CCO)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: OCCC1CN(CCN1C)S(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C18H27N3O4S/c1-20-9-10-21(13-16(20)8-11-22)26(24,25)17-7-2-4-14(12-17)18(23)19-15-5-3-6-15/h2,4,7,12,15-16,22H,3,5-6,8-11,13H2,1H3,(H,19,23)
• InChIKey: SWNVZGXFFCZHSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]sulfonyl}benzamide
• IUPAC传统名: N-cyclobutyl-3-[3-(2-hydroxyethyl)-4-methylpiperazin-1-ylsulfonyl]benzamide
• 别名: N-cyclobutyl-3-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.106412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.45079684
• LogD (pH = 7.4): 0.2639724
• Log P: 0.28782266
• 摩尔折射率: 100.6746 cm^3
• 极化性: 39.420002 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 1.0
• LOG S: -2.83
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5