4-{[2-(3-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}-1-methylpiperazin-2-one

• ChemBase编号: 719896
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CC(=O)N(CC1)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2ccc(cc2cc1CN1CCN(C(=O)C1)C)C
• InChI: InChI=1S/C21H28N4O2/c1-15-5-6-19-16(10-15)11-17(12-24-9-8-23(2)20(27)14-24)21(22-19)25-7-3-4-18(26)13-25/h5-6,10-11,18,26H,3-4,7-9,12-14H2,1-2H3
• InChIKey: LTWHOKAKJKCNBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}-1-methylpiperazin-2-one
• IUPAC传统名: 4-{[2-(3-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}-1-methylpiperazin-2-one
• 别名: 4-{[2-(3-hydroxy-1-piperidinyl)-6-methyl-3-quinolinyl]methyl}-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4251759
• LogD (pH = 7.4): 1.9959781
• Log P: 2.0105505
• 摩尔折射率: 107.54 cm^3
• 极化性: 41.993523 Å^3
• 极化表面积: 59.91 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: -0.39
• LOG S: -2.86
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3