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

• ChemBase编号: 598492
• 分子式: C23H25N3O2S
• 平均质量: 407.5285
• 单一同位素质量: 407.16674806
• SMILES: c1(C(=O)C2CN(Cc3nc4c(c(NC(=O)C)ccc4)cc3)CCC2)c(ccs1)C
• Canonical SMILES: CC(=O)Nc1cccc2c1ccc(n2)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C23H25N3O2S/c1-15-10-12-29-23(15)22(28)17-5-4-11-26(13-17)14-18-8-9-19-20(24-16(2)27)6-3-7-21(19)25-18/h3,6-10,12,17H,4-5,11,13-14H2,1-2H3,(H,24,27)
• InChIKey: HZGZPQZDPXYNNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.528056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3309174
• LogD (pH = 7.4): 3.6667733
• Log P: 3.8010395
• 摩尔折射率: 116.8389 cm^3
• 极化性: 45.58175 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.58
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5