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

• ChemBase编号: 664566
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(C1CN(Cc2nc3c(c(c2)O)cc(cc3)C)CCC1)N1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H27N3O3/c1-15-4-5-19-18(11-15)20(25)12-17(22-19)14-23-6-2-3-16(13-23)21(26)24-7-9-27-10-8-24/h4-5,11-12,16H,2-3,6-10,13-14H2,1H3,(H,22,25)
• InChIKey: GYVUITKCZDMWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-methyl-2-{[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 6-methyl-2-{[3-(morpholin-4-ylcarbonyl)piperidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.264947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.048740555
• LogD (pH = 7.4): 1.6086178
• Log P: 2.0145524
• 摩尔折射率: 103.9399 cm^3
• 极化性: 41.53252 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.02
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3