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

• ChemBase编号: 340395
• 分子式: C18H25NO3S
• 平均质量: 335.461
• 单一同位素质量: 335.15551467
• SMILES: N1(C(=O)COC(C)C)CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)COC(C)C
• InChI: InChI=1S/C18H25NO3S/c1-13(2)22-12-17(20)19-10-4-5-15(11-19)18(21)14-6-8-16(23-3)9-7-14/h6-9,13,15H,4-5,10-12H2,1-3H3
• InChIKey: UELCIUJVSIBSQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-2-(propan-2-yloxy)ethan-1-one
• IUPAC传统名: 2-isopropoxy-1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}ethanone
• 别名: [1-(isopropoxyacetyl)piperidin-3-yl][4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.394152
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6277995
• LogD (pH = 7.4): 2.6277995
• Log P: 2.6277995
• 摩尔折射率: 94.684 cm^3
• 极化性: 36.693745 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.4
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6