N-[2-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)quinolin-5-yl]acetamide

• ChemBase编号: 525347
• 分子式: C25H27N3O2S
• 平均质量: 433.56578
• 单一同位素质量: 433.18239812
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2nc3c(c(NC(=O)C)ccc3)cc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1ccc2c(n1)cccc2NC(=O)C
• InChI: InChI=1S/C25H27N3O2S/c1-17(29)26-22-9-5-10-23-20(22)13-12-19(27-23)16-28-14-6-7-18(15-28)25(30)21-8-3-4-11-24(21)31-2/h3-5,8-13,18H,6-7,14-16H2,1-2H3,(H,26,29)
• InChIKey: DXHXZIIULIXWRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)quinolin-5-yl]acetamide
• IUPAC传统名: N-[2-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)quinolin-5-yl]acetamide
• 别名: N-[2-({3-[2-(methylthio)benzoyl]-1-piperidinyl}methyl)-5-quinolinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.5309925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5648615
• LogD (pH = 7.4): 3.8773432
• Log P: 4.002954
• 摩尔折射率: 127.6667 cm^3
• 极化性: 50.074253 Å^3
• 极化表面积: 62.3 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: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.04
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5