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

• ChemBase编号: 540261
• 分子式: C20H23NO2S2
• 平均质量: 373.53212
• 单一同位素质量: 373.11702098
• SMILES: N1(C(=O)CCc2sccc2)CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)CCc1cccs1
• InChI: InChI=1S/C20H23NO2S2/c1-24-18-9-3-2-8-17(18)20(23)15-6-4-12-21(14-15)19(22)11-10-16-7-5-13-25-16/h2-3,5,7-9,13,15H,4,6,10-12,14H2,1H3
• InChIKey: XBDYIKJXAKCJFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• 别名: [2-(methylthio)phenyl]{1-[3-(2-thienyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.090025
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.220328
• LogD (pH = 7.4): 4.220328
• Log P: 4.220328
• 摩尔折射率: 105.43 cm^3
• 极化性: 40.564983 Å^3
• 极化表面积: 37.38 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: 2
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.78
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5