4-hydroxy-2-({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}methyl)quinoline-6-carboxamide

• ChemBase编号: 536644
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c12c(nc(cc2O)CN(CC2CN(c3ccccc3)CC2)C)ccc(c1)C(=O)N
• Canonical SMILES: CN(Cc1cc(O)c2c(n1)ccc(c2)C(=O)N)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-26(13-16-9-10-27(14-16)19-5-3-2-4-6-19)15-18-12-22(28)20-11-17(23(24)29)7-8-21(20)25-18/h2-8,11-12,16H,9-10,13-15H2,1H3,(H2,24,29)(H,25,28)
• InChIKey: HKCGVLRKEJTMJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}methyl)quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}methyl)quinoline-6-carboxamide
• 别名: 4-hydroxy-2-({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}methyl)quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.602661
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47761708
• LogD (pH = 7.4): 2.1907883
• Log P: 2.5554743
• 摩尔折射率: 115.1269 cm^3
• 极化性: 44.816097 Å^3
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.26
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 6