N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-methoxyquinoline-4-carboxamide

• ChemBase编号: 824602
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)NCCN2CC(C(=O)N)CCC2)c2c(nc(c1)OC)cccc2
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H24N4O3/c1-26-17-11-15(14-6-2-3-7-16(14)22-17)19(25)21-8-10-23-9-4-5-13(12-23)18(20)24/h2-3,6-7,11,13H,4-5,8-10,12H2,1H3,(H2,20,24)(H,21,25)
• InChIKey: QNXSPTXBJWKVFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.56426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6244506
• LogD (pH = 7.4): 0.14790916
• Log P: 1.0827231
• 摩尔折射率: 98.8003 cm^3
• 极化性: 39.03615 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.19
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6