3-{1-[(4-hydroxyquinolin-2-yl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 484742
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(C(=O)CCC2CN(Cc3nc4c(c(c3)O)cccc4)CCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C23H32N4O2/c1-25-11-13-27(14-12-25)23(29)9-8-18-5-4-10-26(16-18)17-19-15-22(28)20-6-2-3-7-21(20)24-19/h2-3,6-7,15,18H,4-5,8-14,16-17H2,1H3,(H,24,28)
• InChIKey: IUNHCLKUYPJIET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-hydroxyquinolin-2-yl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(4-hydroxyquinolin-2-yl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 2-({3-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}methyl)-4-quinolinol

理论计算性质

JChem

• Acid pKa: 10.061935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4022921
• LogD (pH = 7.4): 1.6079335
• Log P: 2.1219673
• 摩尔折射率: 115.1274 cm^3
• 极化性: 46.1472 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.04
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5