N-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 684028
• 分子式: C11H19N3O3S
• 平均质量: 273.35186
• 单一同位素质量: 273.11471248
• SMILES: S(=O)(=O)(NC1CCN(Cc2nc(oc2)C)CC1)C
• Canonical SMILES: Cc1occ(n1)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C11H19N3O3S/c1-9-12-11(8-17-9)7-14-5-3-10(4-6-14)13-18(2,15)16/h8,10,13H,3-7H2,1-2H3
• InChIKey: NMTQTHZXCGKTBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2304778
• LogD (pH = 7.4): -1.4433138
• Log P: -1.4138662
• 摩尔折射率: 67.6552 cm^3
• 极化性: 27.143845 Å^3
• 极化表面积: 75.44 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: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -0.67
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3