N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 431903
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C20H26N4O2/c1-13-5-3-7-16-17(11-14(2)23-18(13)16)20(26)22-8-10-24-9-4-6-15(12-24)19(21)25/h3,5,7,11,15H,4,6,8-10,12H2,1-2H3,(H2,21,25)(H,22,26)
• InChIKey: MSEUQGCOUWYKHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)-1-piperidinyl]ethyl}-2,8-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.204249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4732584
• LogD (pH = 7.4): 0.29854468
• Log P: 1.2907284
• 摩尔折射率: 101.6563 cm^3
• 极化性: 40.047344 Å^3
• 极化表面积: 88.32 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: 0.83
• LOG S: -2.49
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5