N-cyclobutyl-3-{[2-(2-methoxyethyl)piperidin-1-yl]sulfonyl}benzamide

• ChemBase编号: 378254
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(N1C(CCOC)CCCC1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: COCCC1CCCCN1S(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C19H28N2O4S/c1-25-13-11-17-9-2-3-12-21(17)26(23,24)18-10-4-6-15(14-18)19(22)20-16-7-5-8-16/h4,6,10,14,16-17H,2-3,5,7-9,11-13H2,1H3,(H,20,22)
• InChIKey: NVYMARALGFFYRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-{[2-(2-methoxyethyl)piperidin-1-yl]sulfonyl}benzamide
• IUPAC传统名: N-cyclobutyl-3-[2-(2-methoxyethyl)piperidin-1-ylsulfonyl]benzamide
• 别名: N-cyclobutyl-3-{[2-(2-methoxyethyl)piperidin-1-yl]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.112892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9341955
• LogD (pH = 7.4): 1.9341956
• Log P: 1.9341958
• 摩尔折射率: 101.5177 cm^3
• 极化性: 39.79541 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.99
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6