N-[2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)quinolin-5-yl]acetamide

• ChemBase编号: 648255
• 分子式: C25H27N3O2S
• 平均质量: 433.56578
• 单一同位素质量: 433.18239812
• SMILES: n1c2c(c(NC(=O)C)ccc2)ccc1CN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1ccc2c(n1)cccc2NC(=O)C
• InChI: InChI=1S/C25H27N3O2S/c1-17(29)26-23-6-3-7-24-22(23)13-10-20(27-24)16-28-14-4-5-19(15-28)25(30)18-8-11-21(31-2)12-9-18/h3,6-13,19H,4-5,14-16H2,1-2H3,(H,26,29)
• InChIKey: BAOHHHPXTCOJRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)quinolin-5-yl]acetamide
• IUPAC传统名: N-[2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)quinolin-5-yl]acetamide
• 别名: N-[2-({3-[4-(methylthio)benzoyl]-1-piperidinyl}methyl)-5-quinolinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.531474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.226455
• LogD (pH = 7.4): 3.7589943
• Log P: 4.002954
• 摩尔折射率: 127.6667 cm^3
• 极化性: 50.07025 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: -5.25
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5