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

• ChemBase编号: 360482
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CN(Cc2nc3c(c(c2)O)cc(cc3)C)CC1)C1CCCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C21H27N3O2/c1-15-7-8-19-18(11-15)20(25)12-16(22-19)13-23-9-10-24(21(26)14-23)17-5-3-2-4-6-17/h7-8,11-12,17H,2-6,9-10,13-14H2,1H3,(H,22,25)
• InChIKey: NNXDNAZIXWSTOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-2-one
• 别名: 1-cyclohexyl-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): 3.0294816
• LogD (pH = 7.4): 3.1080072
• Log P: 3.1097636
• 摩尔折射率: 101.7673 cm^3
• 极化性: 40.853527 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: 3.59
• LOG S: -4.84
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3