4-acetamido-N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}benzamide

• ChemBase编号: 500650
• 分子式: C33H35FN4O3
• 平均质量: 554.6544032
• 单一同位素质量: 554.26931922
• SMILES: c1(c(CN(C(=O)c2ccc(NC(=O)C)cc2)CCc2ccc(F)cc2)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2c(C)cccc2cc1CN(C(=O)c1ccc(cc1)NC(=O)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C33H35FN4O3/c1-22-5-3-6-26-19-27(32(36-31(22)26)37-17-4-7-30(40)21-37)20-38(18-16-24-8-12-28(34)13-9-24)33(41)25-10-14-29(15-11-25)35-23(2)39/h3,5-6,8-15,19,30,40H,4,7,16-18,20-21H2,1-2H3,(H,35,39)
• InChIKey: NNYNLPMYXUKXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetamido-N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}benzamide
• IUPAC传统名: 4-acetamido-N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}benzamide
• 别名: 4-(acetylamino)-N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.723366
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.246002
• LogD (pH = 7.4): 5.5330076
• Log P: 5.538298
• 摩尔折射率: 161.1975 cm^3
• 极化性: 61.005672 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.76
• LOG S: -8.3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 8