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

• ChemBase编号: 475406
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CC(=O)N(CC1)CC)N1CC(O)CCC1
• Canonical SMILES: CCN1CCN(CC1=O)Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O
• InChI: InChI=1S/C22H30N4O2/c1-3-25-10-9-24(15-21(25)28)13-18-12-17-11-16(2)6-7-20(17)23-22(18)26-8-4-5-19(27)14-26/h6-7,11-12,19,27H,3-5,8-10,13-15H2,1-2H3
• InChIKey: PPMVOOWYVBSALW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[2-(3-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-ethyl-4-{[2-(3-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}piperazin-2-one
• 别名: 1-ethyl-4-{[2-(3-hydroxy-1-piperidinyl)-6-methyl-3-quinolinyl]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): 1.7340312
• LogD (pH = 7.4): 2.3505354
• Log P: 2.3673584
• 摩尔折射率: 112.2886 cm^3
• 极化性: 43.837498 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.42
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4