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

• ChemBase编号: 654218
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCN(CC1)CC)N1CC(O)CCC1
• Canonical SMILES: CCN1CCN(CC1)Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O
• InChI: InChI=1S/C22H32N4O/c1-3-24-9-11-25(12-10-24)15-19-14-18-13-17(2)6-7-21(18)23-22(19)26-8-4-5-20(27)16-26/h6-7,13-14,20,27H,3-5,8-12,15-16H2,1-2H3
• InChIKey: UDGBVTNXRFAAPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-ethylpiperazin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• IUPAC传统名: 1-{3-[(4-ethylpiperazin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• 别名: 1-{3-[(4-ethyl-1-piperazinyl)methyl]-6-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): 0.4644767
• LogD (pH = 7.4): 2.2565436
• Log P: 3.26761
• 摩尔折射率: 112.6075 cm^3
• 极化性: 44.19417 Å^3
• 极化表面积: 42.84 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: 0.22
• LOG S: -1.07
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4