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

• ChemBase编号: 484667
• 分子式: C13H21N3O4S
• 平均质量: 315.38854
• 单一同位素质量: 315.12527717
• SMILES: c1(CC(=O)N2CCC(NS(=O)(=O)C)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)NS(=O)(=O)C)Cc1c(C)noc1C
• InChI: InChI=1S/C13H21N3O4S/c1-9-12(10(2)20-14-9)8-13(17)16-6-4-11(5-7-16)15-21(3,18)19/h11,15H,4-8H2,1-3H3
• InChIKey: GUNLOLHZFCCDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[2-(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.524287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5281042
• LogD (pH = 7.4): -1.5280858
• Log P: -1.5280563
• 摩尔折射率: 78.591 cm^3
• 极化性: 30.489702 Å^3
• 极化表面积: 92.51 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: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.01
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3