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

• ChemBase编号: 523350
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c12c(nc(cc2O)CN2CC=C(CC2)C)ccc(c1)C(=O)N
• Canonical SMILES: CC1=CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C17H19N3O2/c1-11-4-6-20(7-5-11)10-13-9-16(21)14-8-12(17(18)22)2-3-15(14)19-13/h2-4,8-9H,5-7,10H2,1H3,(H2,18,22)(H,19,21)
• InChIKey: VVSBKTWXBPNHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]quinoline-6-carboxamide
• 别名: 4-hydroxy-2-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6146555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16058558
• LogD (pH = 7.4): 1.448846
• Log P: 1.5885574
• 摩尔折射率: 86.4457 cm^3
• 极化性: 33.829887 Å^3
• 极化表面积: 79.45 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: 1.95
• LOG S: -3.03
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3