2-oxo-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 596679
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)NC2CCN(CC3OCCC3)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C20H25N3O3/c24-19-12-17(16-5-1-2-6-18(16)22-19)20(25)21-14-7-9-23(10-8-14)13-15-4-3-11-26-15/h1-2,5-6,12,14-15H,3-4,7-11,13H2,(H,21,25)(H,22,24)
• InChIKey: UAIJPHAICPLFNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 2-oxo-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1H-quinoline-4-carboxamide
• 别名: 2-oxo-N-[1-(tetrahydro-2-furanylmethyl)-4-piperidinyl]-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.372596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0105262
• LogD (pH = 7.4): -0.28150943
• Log P: 0.95035815
• 摩尔折射率: 101.7031 cm^3
• 极化性: 38.375465 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.37
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4