3-[(oxolan-3-yl)sulfamoyl]-N-[2-(piperidin-1-yl)ethyl]benzamide

• ChemBase编号: 758234
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCCN2CCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1COCC1)NCCN1CCCCC1
• InChI: InChI=1S/C18H27N3O4S/c22-18(19-8-11-21-9-2-1-3-10-21)15-5-4-6-17(13-15)26(23,24)20-16-7-12-25-14-16/h4-6,13,16,20H,1-3,7-12,14H2,(H,19,22)
• InChIKey: VJXQBXKXRCUJER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(oxolan-3-yl)sulfamoyl]-N-[2-(piperidin-1-yl)ethyl]benzamide
• IUPAC传统名: 3-[(oxolan-3-yl)sulfamoyl]-N-[2-(piperidin-1-yl)ethyl]benzamide
• 别名: N-(2-piperidin-1-ylethyl)-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.873673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8977748
• LogD (pH = 7.4): -0.12787206
• Log P: 0.5481708
• 摩尔折射率: 100.8589 cm^3
• 极化性: 39.49055 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 0.66
• LOG S: -2.54
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6