N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 638179
• 分子式: C35H36FN5O3
• 平均质量: 593.6904432
• 单一同位素质量: 593.28021826
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1c(nc2c(c1)cccc2C)N1CC(O)CCC1)CCc1ccc(F)cc1
• Canonical SMILES: OC1CCCN(C1)c1nc2c(cc1CN(C(=O)Cn1nc(C)c3c(c1=O)cccc3)CCc1ccc(cc1)F)cccc2C
• InChI: InChI=1S/C35H36FN5O3/c1-23-7-5-8-26-19-27(34(37-33(23)26)40-17-6-9-29(42)21-40)20-39(18-16-25-12-14-28(36)15-13-25)32(43)22-41-35(44)31-11-4-3-10-30(31)24(2)38-41/h3-5,7-8,10-15,19,29,42H,6,9,16-18,20-22H2,1-2H3
• InChIKey: HAGDZYKISFBYKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.789977
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.9141226
• LogD (pH = 7.4): 5.2011614
• Log P: 5.2064524
• 摩尔折射率: 169.9979 cm^3
• 极化性: 64.68738 Å^3
• 极化表面积: 89.34 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: 5
• 质子供体: 1
• Log P: 4.33
• LOG S: -8.2
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 8