N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 649181
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C19H24N4O3/c1-22-16-7-3-2-6-14(16)15(11-17(22)24)19(26)21-8-10-23-9-4-5-13(12-23)18(20)25/h2-3,6-7,11,13H,4-5,8-10,12H2,1H3,(H2,20,25)(H,21,26)
• InChIKey: XOEDQJGUCWCOTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-1-methyl-2-oxoquinoline-4-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.250332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9562325
• LogD (pH = 7.4): -1.1883494
• Log P: -0.19025092
• 摩尔折射率: 99.1824 cm^3
• 极化性: 37.787415 Å^3
• 极化表面积: 95.74 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: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.99
• 极化表面积: 97.43 Å^2
• 可自由旋转的化学键: 5