3-(methanesulfonylmethyl)-N-(2-methyl-1-benzofuran-5-yl)piperidine-1-carboxamide

• ChemBase编号: 410638
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: C(=O)(N1CC(CS(=O)(=O)C)CCC1)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: O=C(N1CCCC(C1)CS(=O)(=O)C)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C17H22N2O4S/c1-12-8-14-9-15(5-6-16(14)23-12)18-17(20)19-7-3-4-13(10-19)11-24(2,21)22/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,18,20)
• InChIKey: ZEGQXMQDECESNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methanesulfonylmethyl)-N-(2-methyl-1-benzofuran-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(methanesulfonylmethyl)-N-(2-methyl-1-benzofuran-5-yl)piperidine-1-carboxamide
• 别名: N-(2-methyl-1-benzofuran-5-yl)-3-[(methylsulfonyl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.15704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8734591
• LogD (pH = 7.4): 0.8734584
• Log P: 0.8734591
• 摩尔折射率: 94.0141 cm^3
• 极化性: 36.987076 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.79
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3