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

• ChemBase编号: 341875
• 分子式: C20H23NO2S2
• 平均质量: 373.53212
• 单一同位素质量: 373.11702098
• SMILES: c1(scc(c1)CN1CC(C(=O)c2ccc(SC)cc2)CCC1)C(=O)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H23NO2S2/c1-14(22)19-10-15(13-25-19)11-21-9-3-4-17(12-21)20(23)16-5-7-18(24-2)8-6-16/h5-8,10,13,17H,3-4,9,11-12H2,1-2H3
• InChIKey: NADVLCCDJWSBTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({3-[4-(methylthio)benzoyl]-1-piperidinyl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.90253
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.682212
• LogD (pH = 7.4): 3.90022
• Log P: 3.9966457
• 摩尔折射率: 106.6973 cm^3
• 极化性: 40.944958 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: 3
• 质子供体: 0
• Log P: 4.01
• LOG S: -3.82
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5