1-butyl-4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-2-one

• ChemBase编号: 789126
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C1(=O)N(CCN(C1)Cc1nc2c(c(c1)O)cc(cc2)C)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H25N3O2/c1-3-4-7-22-9-8-21(13-19(22)24)12-15-11-18(23)16-10-14(2)5-6-17(16)20-15/h5-6,10-11H,3-4,7-9,12-13H2,1-2H3,(H,20,23)
• InChIKey: SXAVTAAXQHNKLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-butyl-4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-2-one
• 别名: 1-butyl-4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.241906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5572333
• LogD (pH = 7.4): 2.632684
• Log P: 2.634392
• 摩尔折射率: 94.6267 cm^3
• 极化性: 37.898758 Å^3
• 极化表面积: 56.67 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: 3.12
• LOG S: -4.25
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5