N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-6-ethyl-2-methylquinoline-4-carboxamide

• ChemBase编号: 746440
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C21H28N4O2/c1-3-15-6-7-19-17(12-15)18(11-14(2)24-19)21(27)23-8-10-25-9-4-5-16(13-25)20(22)26/h6-7,11-12,16H,3-5,8-10,13H2,1-2H3,(H2,22,26)(H,23,27)
• InChIKey: PFEWKTGEPPJTNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-6-ethyl-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-6-ethyl-2-methylquinoline-4-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)-1-piperidinyl]ethyl}-6-ethyl-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.147936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0273707
• LogD (pH = 7.4): 0.745614
• Log P: 1.7352971
• 摩尔折射率: 106.2573 cm^3
• 极化性: 41.888683 Å^3
• 极化表面积: 88.32 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: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.05
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6