1-(7-methyl-3-{[(2-methylpropyl)amino]methyl}quinolin-2-yl)piperidin-4-ol

• ChemBase编号: 555583
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(nc2c(cc1CNCC(C)C)ccc(c2)C)N1CCC(CC1)O
• Canonical SMILES: CC(CNCc1cc2ccc(cc2nc1N1CCC(CC1)O)C)C
• InChI: InChI=1S/C20H29N3O/c1-14(2)12-21-13-17-11-16-5-4-15(3)10-19(16)22-20(17)23-8-6-18(24)7-9-23/h4-5,10-11,14,18,21,24H,6-9,12-13H2,1-3H3
• InChIKey: HPVHKSKHLKNVJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methyl-3-{[(2-methylpropyl)amino]methyl}quinolin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(7-methyl-3-{[(2-methylpropyl)amino]methyl}quinolin-2-yl)piperidin-4-ol
• 别名: 1-{3-[(isobutylamino)methyl]-7-methyl-2-quinolinyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27002066
• LogD (pH = 7.4): 1.396959
• Log P: 3.4675348
• 摩尔折射率: 100.4791 cm^3
• 极化性: 39.720535 Å^3
• 极化表面积: 48.39 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: 3
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.22
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4