1-[(3-methylquinoxalin-2-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 625175
• 分子式: C25H26N6O
• 平均质量: 426.51354
• 单一同位素质量: 426.21680948
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(C(=O)Nc2ccc(n3nccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nc2ccccc2nc1C)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C25H26N6O/c1-18-24(29-23-6-3-2-5-22(23)27-18)17-30-15-11-19(12-16-30)25(32)28-20-7-9-21(10-8-20)31-14-4-13-26-31/h2-10,13-14,19H,11-12,15-17H2,1H3,(H,28,32)
• InChIKey: NLOYKMKPZALUKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylquinoxalin-2-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(3-methylquinoxalin-2-yl)methyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(3-methyl-2-quinoxalinyl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.208531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88751084
• LogD (pH = 7.4): 2.5861053
• Log P: 3.0465481
• 摩尔折射率: 125.0833 cm^3
• 极化性: 49.406708 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: 3.03
• LOG S: -5.44
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5