4-hydroxy-2-[(3-propoxypiperidin-1-yl)methyl]quinoline-6-carboxamide

• ChemBase编号: 427908
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c12c(nc(cc2O)CN2CC(OCCC)CCC2)ccc(c1)C(=O)N
• Canonical SMILES: CCCOC1CCCN(C1)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C19H25N3O3/c1-2-8-25-15-4-3-7-22(12-15)11-14-10-18(23)16-9-13(19(20)24)5-6-17(16)21-14/h5-6,9-10,15H,2-4,7-8,11-12H2,1H3,(H2,20,24)(H,21,23)
• InChIKey: LAGXROPIOGNYFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49460855
• LogD (pH = 7.4): 1.8360467
• Log P: 1.9987634
• 摩尔折射率: 96.5864 cm^3
• 极化性: 38.437668 Å^3
• 极化表面积: 88.68 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: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.19
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 6