N-{[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 601928
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: c1(C(=O)N2CC(CNS(=O)(=O)Cc3ccccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C19H25N3O4S/c1-14-18(15(2)26-21-14)19(23)22-10-6-9-17(12-22)11-20-27(24,25)13-16-7-4-3-5-8-16/h3-5,7-8,17,20H,6,9-13H2,1-2H3
• InChIKey: XZZXLQFNHOCEQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-({1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.609792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87058586
• LogD (pH = 7.4): 0.87036073
• Log P: 0.87059814
• 摩尔折射率: 103.9952 cm^3
• 极化性: 39.79754 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.91
• LOG S: -4.44
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5