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

• ChemBase编号: 506814
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)CN(Cc2nc3c(c(c2)O)cc(cc3)C)CC1)C1CCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C20H25N3O2/c1-14-6-7-18-17(10-14)19(24)11-15(21-18)12-22-8-9-23(20(25)13-22)16-4-2-3-5-16/h6-7,10-11,16H,2-5,8-9,12-13H2,1H3,(H,21,24)
• InChIKey: IKVNDJVBQHFWRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.241908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.584913
• LogD (pH = 7.4): 2.6634386
• Log P: 2.665195
• 摩尔折射率: 97.1663 cm^3
• 极化性: 39.008842 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.25
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3