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

• ChemBase编号: 571487
• 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)N(C2CCNCC2)C)ccc1)NCC1COCC1
• Canonical SMILES: O=C(N(C1CCNCC1)C)c1cccc(c1)S(=O)(=O)NCC1CCOC1
• InChI: InChI=1S/C18H27N3O4S/c1-21(16-5-8-19-9-6-16)18(22)15-3-2-4-17(11-15)26(23,24)20-12-14-7-10-25-13-14/h2-4,11,14,16,19-20H,5-10,12-13H2,1H3
• InChIKey: RMWMGNDBAPZARB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[(oxolan-3-ylmethyl)sulfamoyl]-N-(piperidin-4-yl)benzamide
• IUPAC传统名: N-methyl-3-[(oxolan-3-ylmethyl)sulfamoyl]-N-(piperidin-4-yl)benzamide
• 别名: N-methyl-N-piperidin-4-yl-3-{[(tetrahydrofuran-3-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.647411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4542432
• LogD (pH = 7.4): -2.73446
• Log P: -0.81454295
• 摩尔折射率: 100.7345 cm^3
• 极化性: 39.490376 Å^3
• 极化表面积: 87.74 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: -0.21
• LOG S: -3.11
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5