N-cyclopropyl-1-(2,8-dimethylquinoline-3-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 792380
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)c2c(nc3c(c2)cccc3C)C)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cc2cccc(c2nc1C)C)NC1CC1
• InChI: InChI=1S/C20H24N4O2/c1-12-4-3-5-14-10-16(13(2)22-18(12)14)20(26)24-9-8-21-11-17(24)19(25)23-15-6-7-15/h3-5,10,15,17,21H,6-9,11H2,1-2H3,(H,23,25)
• InChIKey: LXLNGVJCUYRRGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(2,8-dimethylquinoline-3-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(2,8-dimethylquinoline-3-carbonyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(2,8-dimethyl-3-quinolinyl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.058627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47350663
• LogD (pH = 7.4): 0.9434917
• Log P: 1.1099937
• 摩尔折射率: 98.9992 cm^3
• 极化性: 39.314434 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.33
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3