N-cyclobutyl-3-{[2-(4-hydroxypiperidin-1-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 720748
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCC2)ccc1)NCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCNS(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C18H27N3O4S/c22-16-7-10-21(11-8-16)12-9-19-26(24,25)17-6-1-3-14(13-17)18(23)20-15-4-2-5-15/h1,3,6,13,15-16,19,22H,2,4-5,7-12H2,(H,20,23)
• InChIKey: WUMAMSPKOGSUMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-{[2-(4-hydroxypiperidin-1-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclobutyl-3-{[2-(4-hydroxypiperidin-1-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclobutyl-3-({[2-(4-hydroxypiperidin-1-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.8804035
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2624648
• LogD (pH = 7.4): 0.01018141
• Log P: 0.124106325
• 摩尔折射率: 100.6433 cm^3
• 极化性: 39.4202 Å^3
• 极化表面积: 98.74 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: 5
• 质子供体: 3
• Log P: 0.52
• LOG S: -2.42
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6