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

• ChemBase编号: 590285
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H28N4O2/c1-13-6-7-18-17(11-13)19(14(2)15(3)24-18)21(27)23-8-10-25-9-4-5-16(12-25)20(22)26/h6-7,11,16H,4-5,8-10,12H2,1-3H3,(H2,22,26)(H,23,27)
• InChIKey: YNCMXFCWAFUNIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.423728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.97287726
• LogD (pH = 7.4): 0.80557954
• Log P: 1.8041497
• 摩尔折射率: 106.6975 cm^3
• 极化性: 41.810608 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: 1.29
• LOG S: -2.99
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5