4-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 760549
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H21N5O2/c26-18-11-17(24-16-7-2-1-6-15(16)18)19(27)23-12-14-5-3-10-25(13-14)20-21-8-4-9-22-20/h1-2,4,6-9,11,14H,3,5,10,12-13H2,(H,23,27)(H,24,26)
• InChIKey: XGZBZQJRGKOLDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: 4-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-quinoline-2-carboxamide
• 别名: 4-oxo-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.354155
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1668303
• LogD (pH = 7.4): 2.126247
• Log P: 2.1696494
• 摩尔折射率: 106.322 cm^3
• 极化性: 38.394726 Å^3
• 极化表面积: 87.22 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: 2.89
• LOG S: -4.32
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4