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

• ChemBase编号: 587942
• 分子式: C35H35N5O3
• 平均质量: 573.6841
• 单一同位素质量: 573.27399001
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N(Cc1c(nc2c(c1)cccc2C)N1CCC(CC1)O)C1CC1
• Canonical SMILES: OC1CCN(CC1)c1nc2c(cc1CN(C(=O)Cn1nc(c3ccccc3)c3c(c1=O)cccc3)C1CC1)cccc2C
• InChI: InChI=1S/C35H35N5O3/c1-23-8-7-11-25-20-26(34(36-32(23)25)38-18-16-28(41)17-19-38)21-39(27-14-15-27)31(42)22-40-35(43)30-13-6-5-12-29(30)33(37-40)24-9-3-2-4-10-24/h2-13,20,27-28,41H,14-19,21-22H2,1H3
• InChIKey: APOAZHYVLKLBEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.019533
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.656493
• LogD (pH = 7.4): 4.954896
• Log P: 4.960483
• 摩尔折射率: 168.0186 cm^3
• 极化性: 64.303795 Å^3
• 极化表面积: 89.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -8.18
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7