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

• ChemBase编号: 792044
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCN(CC1)C)N1CC(O)CCC1
• Canonical SMILES: CN1CCN(CC1)Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O
• InChI: InChI=1S/C21H30N4O/c1-16-5-6-20-17(12-16)13-18(14-24-10-8-23(2)9-11-24)21(22-20)25-7-3-4-19(26)15-25/h5-6,12-13,19,26H,3-4,7-11,14-15H2,1-2H3
• InChIKey: UBMCSLUQQYKTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl}piperidin-3-ol
• IUPAC传统名: 1-{6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl}piperidin-3-ol
• 别名: 1-{6-methyl-3-[(4-methyl-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): 0.2985526
• LogD (pH = 7.4): 2.0954297
• Log P: 2.9108021
• 摩尔折射率: 107.8589 cm^3
• 极化性: 42.348034 Å^3
• 极化表面积: 42.84 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: 1
• Log P: -0.31
• LOG S: -0.51
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 3