4-(2,8-dimethylquinoline-4-carbonyl)-3-(1H-imidazol-4-ylmethyl)piperazin-2-one

• ChemBase编号: 660736
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(ccc3)C)C(C(=O)NCC1)Cc1nc[nH]c1
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C20H21N5O2/c1-12-4-3-5-15-16(8-13(2)24-18(12)15)20(27)25-7-6-22-19(26)17(25)9-14-10-21-11-23-14/h3-5,8,10-11,17H,6-7,9H2,1-2H3,(H,21,23)(H,22,26)
• InChIKey: LOJONMHQGJFHOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,8-dimethylquinoline-4-carbonyl)-3-(1H-imidazol-4-ylmethyl)piperazin-2-one
• IUPAC传统名: 4-(2,8-dimethylquinoline-4-carbonyl)-3-(1H-imidazol-4-ylmethyl)piperazin-2-one
• 别名: 4-[(2,8-dimethyl-4-quinolinyl)carbonyl]-3-(1H-imidazol-4-ylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.029637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1474428
• LogD (pH = 7.4): 0.8830202
• Log P: 0.9333203
• 摩尔折射率: 100.8082 cm^3
• 极化性: 39.40019 Å^3
• 极化表面积: 90.98 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: -0.86
• LOG S: -2.42
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3