1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-(2-methoxybenzoyl)piperidine

• ChemBase编号: 376856
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H22N2O5S/c1-12-18(13(2)25-19-12)26(22,23)20-10-6-7-14(11-20)17(21)15-8-4-5-9-16(15)24-3/h4-5,8-9,14H,6-7,10-11H2,1-3H3
• InChIKey: KIWFPMPFZBQAGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.770722
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5476893
• LogD (pH = 7.4): 1.5476915
• Log P: 1.5476915
• 摩尔折射率: 97.7007 cm^3
• 极化性: 37.68816 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: 2.53
• LOG S: -2.47
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 3