N-methyl-N-(1-methylpiperidin-4-yl)-3-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase编号: 539768
• 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)N(C2CCN(CC2)C)C)ccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cccc(c1)S(=O)(=O)NC1COCC1)C
• InChI: InChI=1S/C18H27N3O4S/c1-20-9-6-16(7-10-20)21(2)18(22)14-4-3-5-17(12-14)26(23,24)19-15-8-11-25-13-15/h3-5,12,15-16,19H,6-11,13H2,1-2H3
• InChIKey: RZQUJBNJYYRTDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[(oxolan-3-yl)sulfamoyl]benzamide
• 别名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.882436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8557165
• LogD (pH = 7.4): -1.1076987
• Log P: -0.13967364
• 摩尔折射率: 101.0456 cm^3
• 极化性: 39.490334 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.26
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4