N-cyclopropyl-3-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}sulfamoyl)benzamide

• ChemBase编号: 606221
• 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)NC2CC2)ccc1)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNS(=O)(=O)c1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C18H27N3O4S/c22-13-16-5-1-2-10-21(16)11-9-19-26(24,25)17-6-3-4-14(12-17)18(23)20-15-7-8-15/h3-4,6,12,15-16,19,22H,1-2,5,7-11,13H2,(H,20,23)
• InChIKey: RMTVFUODLNIXLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.88089
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1153698
• LogD (pH = 7.4): 0.36984628
• Log P: 0.58150923
• 摩尔折射率: 100.4225 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.48
• LOG S: -3.25
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 7