N-{2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}methanesulfonamide

• ChemBase编号: 400685
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(NCCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: O=C1CCC(CN1CCNS(=O)(=O)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H24N2O5S/c1-17(10-13-3-4-14-15(9-13)24-12-23-14)6-5-16(20)19(11-17)8-7-18-25(2,21)22/h3-4,9,18H,5-8,10-12H2,1-2H3
• InChIKey: YYJANJLBTMNTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-{2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}methanesulfonamide
• 别名: N-{2-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55011606
• LogD (pH = 7.4): 0.55006903
• Log P: 0.55011684
• 摩尔折射率: 92.0828 cm^3
• 极化性: 37.069008 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.305934

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.66
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5