2-(cyclohex-1-en-1-yl)-1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 616930
• 分子式: C21H27NO2S
• 平均质量: 357.50958
• 单一同位素质量: 357.17625011
• SMILES: N1(C(=O)CC2=CCCCC2)CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C21H27NO2S/c1-25-19-11-9-17(10-12-19)21(24)18-8-5-13-22(15-18)20(23)14-16-6-3-2-4-7-16/h6,9-12,18H,2-5,7-8,13-15H2,1H3
• InChIKey: KOWUBILLUPXTLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}ethanone
• 别名: [1-(1-cyclohexen-1-ylacetyl)-3-piperidinyl][4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.395267
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9250617
• LogD (pH = 7.4): 3.9250624
• Log P: 3.9250624
• 摩尔折射率: 105.6905 cm^3
• 极化性: 40.559494 Å^3
• 极化表面积: 37.38 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: 2
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.05
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4