3-{[4-(methylamino)piperidin-1-yl]sulfonyl}-N-(oxolan-3-ylmethyl)benzamide

• ChemBase编号: 508971
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1CCC(CC1)NC)c1cc(C(=O)NCC2COCC2)ccc1
• Canonical SMILES: CNC1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCC1COCC1
• InChI: InChI=1S/C18H27N3O4S/c1-19-16-5-8-21(9-6-16)26(23,24)17-4-2-3-15(11-17)18(22)20-12-14-7-10-25-13-14/h2-4,11,14,16,19H,5-10,12-13H2,1H3,(H,20,22)
• InChIKey: KWUBAQRXGCYJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(methylamino)piperidin-1-yl]sulfonyl}-N-(oxolan-3-ylmethyl)benzamide
• IUPAC传统名: 3-[4-(methylamino)piperidin-1-ylsulfonyl]-N-(oxolan-3-ylmethyl)benzamide
• 别名: 3-{[4-(methylamino)piperidin-1-yl]sulfonyl}-N-(tetrahydrofuran-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.00707
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4685996
• LogD (pH = 7.4): -3.025554
• Log P: -0.23652183
• 摩尔折射率: 100.7345 cm^3
• 极化性: 39.490414 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: 0.4
• LOG S: -2.32
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5