3-benzyl-4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-2-one

• ChemBase编号: 410518
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(C(C(=O)NCC1)Cc1ccccc1)Cc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C22H23N3O2/c1-15-7-8-19-18(11-15)21(26)13-17(24-19)14-25-10-9-23-22(27)20(25)12-16-5-3-2-4-6-16/h2-8,11,13,20H,9-10,12,14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: ZGYSBWROJIGTMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 3-benzyl-4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-2-one
• 别名: 3-benzyl-4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.24196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0007005
• LogD (pH = 7.4): 3.3054292
• Log P: 3.3119075
• 摩尔折射率: 104.9693 cm^3
• 极化性: 41.98509 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.41
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4