1-{6-methyl-3-[(4-propylpiperazin-1-yl)methyl]quinolin-2-yl}piperidin-3-ol

• ChemBase编号: 745136
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCN(CC1)CCC)N1CC(O)CCC1
• Canonical SMILES: CCCN1CCN(CC1)Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O
• InChI: InChI=1S/C23H34N4O/c1-3-8-25-10-12-26(13-11-25)16-20-15-19-14-18(2)6-7-22(19)24-23(20)27-9-4-5-21(28)17-27/h6-7,14-15,21,28H,3-5,8-13,16-17H2,1-2H3
• InChIKey: AXZHNJQYWBLZQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methyl-3-[(4-propylpiperazin-1-yl)methyl]quinolin-2-yl}piperidin-3-ol
• IUPAC传统名: 1-{6-methyl-3-[(4-propylpiperazin-1-yl)methyl]quinolin-2-yl}piperidin-3-ol
• 别名: 1-{6-methyl-3-[(4-propyl-1-piperazinyl)methyl]-2-quinolinyl}-3-piperidinol

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): 0.79713076
• LogD (pH = 7.4): 2.5523765
• Log P: 3.7901325
• 摩尔折射率: 117.1315 cm^3
• 极化性: 46.04038 Å^3
• 极化表面积: 42.84 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.62
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5