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

• ChemBase编号: 594829
• 分子式: C19H24N2O5S
• 平均质量: 392.46926
• 单一同位素质量: 392.14059288
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H24N2O5S/c1-12-10-16(25-4)7-8-17(12)18(22)15-6-5-9-21(11-15)27(23,24)19-13(2)20-26-14(19)3/h7-8,10,15H,5-6,9,11H2,1-4H3
• InChIKey: OZUPRXHXXUPTKW-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-2-methylbenzoyl)piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-3-(4-methoxy-2-methylbenzoyl)piperidine
• 别名: {1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinyl}(4-methoxy-2-methylphenyl)methanone

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.77
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.0611107
• LogD (pH = 7.4): 2.0611129
• Log P: 2.0611129
• 摩尔折射率: 102.7419 cm^3
• 极化性: 39.443134 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
• Acid pKa: 16.525183
• 质子受体: 5