N-{2-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 766235
• 分子式: C12H24N2O5S
• 平均质量: 308.39436
• 单一同位素质量: 308.14059288
• SMILES: S(=O)(=O)(NCC(=O)N1CC(CO)(CCC1)CCOC)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C12H24N2O5S/c1-19-7-5-12(10-15)4-3-6-14(9-12)11(16)8-13-20(2,17)18/h13,15H,3-10H2,1-2H3
• InChIKey: GYIXOZFTWSWCJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide
• IUPAC传统名: N-{2-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide
• 别名: N-{2-[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]-2-oxoethyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.9704485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2296085
• LogD (pH = 7.4): -2.2306285
• Log P: -2.2295954
• 摩尔折射率: 74.7311 cm^3
• 极化性: 30.070513 Å^3
• 极化表面积: 95.94 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: 5
• 质子供体: 2
• Log P: -1.47
• LOG S: -1.5
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6