3-[4-(methylsulfanyl)benzoyl]-1-(1,2-oxazol-3-ylmethyl)piperidine

• ChemBase编号: 388555
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: C1(C(=O)c2ccc(SC)cc2)CN(Cc2nocc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1nocc1
• InChI: InChI=1S/C17H20N2O2S/c1-22-16-6-4-13(5-7-16)17(20)14-3-2-9-19(11-14)12-15-8-10-21-18-15/h4-8,10,14H,2-3,9,11-12H2,1H3
• InChIKey: YMXBAAGSGYWGOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(methylsulfanyl)benzoyl]-1-(1,2-oxazol-3-ylmethyl)piperidine
• IUPAC传统名: 3-[4-(methylsulfanyl)benzoyl]-1-(1,2-oxazol-3-ylmethyl)piperidine
• 别名: [1-(3-isoxazolylmethyl)-3-piperidinyl][4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.494694
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8384557
• LogD (pH = 7.4): 2.9079366
• Log P: 2.972134
• 摩尔折射率: 90.3244 cm^3
• 极化性: 34.52556 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.47
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4