N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2,6,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 665983
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(nc(cc1C(=O)NCCN1CC(C(=O)N)CCC1)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C21H28N4O2/c1-13-9-14(2)19-17(10-13)18(11-15(3)24-19)21(27)23-6-8-25-7-4-5-16(12-25)20(22)26/h9-11,16H,4-8,12H2,1-3H3,(H2,22,26)(H,23,27)
• InChIKey: RSTYGRJEJOZCMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2,6,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2,6,8-trimethylquinoline-4-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)-1-piperidinyl]ethyl}-2,6,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.316319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9675299
• LogD (pH = 7.4): 0.8047064
• Log P: 1.8041497
• 摩尔折射率: 106.6975 cm^3
• 极化性: 41.81136 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