3-(dimethyl-1,2-oxazol-4-yl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 843158
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C21H26N2O3S/c1-14-17(15(2)26-22-14)10-11-20(24)23-12-6-7-16(13-23)21(25)18-8-4-5-9-19(18)27-3/h4-5,8-9,16H,6-7,10-13H2,1-3H3
• InChIKey: QEZWADRRZIEJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one
• 别名: {1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.090025
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0028694
• LogD (pH = 7.4): 3.0029228
• Log P: 3.0029235
• 摩尔折射率: 109.5693 cm^3
• 极化性: 41.4291 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -4.34
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5