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

• ChemBase编号: 417130
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nc2ccccc2nc1C)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C26H26N4O2/c1-18-24(29-23-8-3-2-7-22(23)27-18)17-30-14-4-6-20(16-30)26(31)28-21-12-10-19(11-13-21)25-9-5-15-32-25/h2-3,5,7-13,15,20H,4,6,14,16-17H2,1H3,(H,28,31)
• InChIKey: KMRNGYPSQYNEDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.626708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5148093
• LogD (pH = 7.4): 3.2528894
• Log P: 3.8241093
• 摩尔折射率: 124.0947 cm^3
• 极化性: 50.16855 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.58
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5