3-[(oxan-4-yl)sulfamoyl]-N-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 528705
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(NC1CCOCC1)c1cc(C(=O)NCC2CCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCOCC1)NCC1CCNCC1
• InChI: InChI=1S/C18H27N3O4S/c22-18(20-13-14-4-8-19-9-5-14)15-2-1-3-17(12-15)26(23,24)21-16-6-10-25-11-7-16/h1-3,12,14,16,19,21H,4-11,13H2,(H,20,22)
• InChIKey: LTPWDTFXHOQIKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(oxan-4-yl)sulfamoyl]-N-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: 3-[(oxan-4-yl)sulfamoyl]-N-(piperidin-4-ylmethyl)benzamide
• 别名: N-(piperidin-4-ylmethyl)-3-[(tetrahydro-2H-pyran-4-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.65258
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.275962
• LogD (pH = 7.4): -2.571267
• Log P: -0.64760226
• 摩尔折射率: 100.5376 cm^3
• 极化性: 39.490574 Å^3
• 极化表面积: 96.53 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: 3
• Log P: 0.65
• LOG S: -2.54
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5