6-methyl-2-({[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino}methyl)quinolin-4-ol

• ChemBase编号: 579201
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N1CCC(NCc2nc3c(c(c2)O)cc(cc3)C)CC1)N1CCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNC1CCN(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-15-4-5-19-18(12-15)20(26)13-17(23-19)14-22-16-6-10-25(11-7-16)21(27)24-8-2-3-9-24/h4-5,12-13,16,22H,2-3,6-11,14H2,1H3,(H,23,26)
• InChIKey: VFNGKZKRFHBTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-methyl-2-({[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino}methyl)quinolin-4-ol
• 别名: 6-methyl-2-({[1-(pyrrolidin-1-ylcarbonyl)piperidin-4-yl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.251469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.96729755
• LogD (pH = 7.4): 0.7357621
• Log P: 1.6366789
• 摩尔折射率: 105.4606 cm^3
• 极化性: 41.98075 Å^3
• 极化表面积: 68.7 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: 2
• Log P: 3.11
• LOG S: -4.54
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 3