(1S,2S)-2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]cyclohexan-1-ol

• ChemBase编号: 834531
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C21H28N4O2/c1-14-15(2)23-18-13-16(7-8-17(18)22-14)21(27)25-11-9-24(10-12-25)19-5-3-4-6-20(19)26/h7-8,13,19-20,26H,3-6,9-12H2,1-2H3/t19-,20-/m0/s1
• InChIKey: YRBTVZQLSBTWBE-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]cyclohexan-1-ol
• 别名: (1S*,2S*)-2-{4-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-1-piperazinyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.596527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6492347
• LogD (pH = 7.4): 1.0229508
• Log P: 1.4312977
• 摩尔折射率: 103.931 cm^3
• 极化性: 41.519783 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.75
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2