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

• ChemBase编号: 495733
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CC(=O)NCC1)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2ccc(cc2cc1CN1CCNC(=O)C1)C
• InChI: InChI=1S/C20H26N4O2/c1-14-4-5-18-15(9-14)10-16(11-23-8-6-21-19(26)13-23)20(22-18)24-7-2-3-17(25)12-24/h4-5,9-10,17,25H,2-3,6-8,11-13H2,1H3,(H,21,26)
• InChIKey: QAMDPPWUHFEBEQ-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}piperazin-2-one
• IUPAC传统名: 4-{[2-(3-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}piperazin-2-one
• 别名: 4-{[2-(3-hydroxy-1-piperidinyl)-6-methyl-3-quinolinyl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.967281
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3329368
• LogD (pH = 7.4): 1.777375
• Log P: 1.7868744
• 摩尔折射率: 102.6433 cm^3
• 极化性: 40.149807 Å^3
• 极化表面积: 68.7 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: 2
• Log P: -1.45
• LOG S: -1.86
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 3