N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 687942
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(cc(nc2c1cccc2)c1ccncc1)C(=O)NCC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C22H23N3O3/c26-15-22(7-11-28-12-8-22)14-24-21(27)18-13-20(16-5-9-23-10-6-16)25-19-4-2-1-3-17(18)19/h1-6,9-10,13,26H,7-8,11-12,14-15H2,(H,24,27)
• InChIKey: IZCOGFSXUATVKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-2-(pyridin-4-yl)quinoline-4-carboxamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-2-(4-pyridinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.850287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5210676
• LogD (pH = 7.4): 1.5393966
• Log P: 1.5396366
• 摩尔折射率: 106.028 cm^3
• 极化性: 43.324825 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.8
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5