4-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-3-methylpiperazin-2-one

• ChemBase编号: 691994
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12c(c(cc(n1)CN1C(C(=O)NCC1)C)O)c(ccc2C)C
• Canonical SMILES: O=C1NCCN(C1C)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C17H21N3O2/c1-10-4-5-11(2)16-15(10)14(21)8-13(19-16)9-20-7-6-18-17(22)12(20)3/h4-5,8,12H,6-7,9H2,1-3H3,(H,18,22)(H,19,21)
• InChIKey: BSSMIXGHHNDTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-3-methylpiperazin-2-one
• IUPAC传统名: 4-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-3-methylpiperazin-2-one
• 别名: 4-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.354404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.082065
• LogD (pH = 7.4): 2.1672897
• Log P: 2.1690025
• 摩尔折射率: 85.3915 cm^3
• 极化性: 34.131355 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.6
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2