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

• ChemBase编号: 314207
• 分子式: C23H27NO3S
• 平均质量: 397.53038
• 单一同位素质量: 397.17116473
• SMILES: N1(C(=O)CCc2ccc(cc2)OC)CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C23H27NO3S/c1-27-19-12-9-17(10-13-19)11-14-22(25)24-15-5-6-18(16-24)23(26)20-7-3-4-8-21(20)28-2/h3-4,7-10,12-13,18H,5-6,11,14-16H2,1-2H3
• InChIKey: DRJJLVUANPMNEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methoxyphenyl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one
• 别名: {1-[3-(4-methoxyphenyl)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): 4.149775
• LogD (pH = 7.4): 4.1497755
• Log P: 4.1497755
• 摩尔折射率: 114.8493 cm^3
• 极化性: 44.43409 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.61
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5