1-[(3-methylquinoxalin-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 549231
• 分子式: C25H26N6O
• 平均质量: 426.51354
• 单一同位素质量: 426.21680948
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nc2ccccc2nc1C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H26N6O/c1-18-24(29-23-11-3-2-10-22(23)27-18)17-30-13-5-7-19(16-30)25(32)28-20-8-4-9-21(15-20)31-14-6-12-26-31/h2-4,6,8-12,14-15,19H,5,7,13,16-17H2,1H3,(H,28,32)
• InChIKey: LCUSPNMUPCUCCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylquinoxalin-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methylquinoxalin-2-yl)methyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(3-methyl-2-quinoxalinyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.757218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85948586
• LogD (pH = 7.4): 2.604497
• Log P: 3.2024558
• 摩尔折射率: 124.9293 cm^3
• 极化性: 49.408577 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.36
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5