1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine

• ChemBase编号: 509609
• 分子式: C20H26N2O5S
• 平均质量: 406.49584
• 单一同位素质量: 406.15624294
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C20H26N2O5S/c1-12-9-17(10-13(2)19(12)26-5)18(23)16-7-6-8-22(11-16)28(24,25)20-14(3)21-27-15(20)4/h9-10,16H,6-8,11H2,1-5H3
• InChIKey: KEHGUGKWXBMCBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• 别名: {1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinyl}(4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.477022
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.574532
• LogD (pH = 7.4): 2.5745342
• Log P: 2.5745342
• 摩尔折射率: 107.7831 cm^3
• 极化性: 41.20134 Å^3
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.58
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 3