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

• ChemBase编号: 517264
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H22N2O4S/c1-12-17(13(2)23-18-12)24(20,21)19-10-5-4-9-16(19)14-7-6-8-15(11-14)22-3/h6-8,11,16H,4-5,9-10H2,1-3H3
• InChIKey: VMXBMGSJNIXUII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1990385
• LogD (pH = 7.4): 2.1990407
• Log P: 2.1990407
• 摩尔折射率: 92.0805 cm^3
• 极化性: 35.75316 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.04
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3