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

• ChemBase编号: 463747
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1c(c(nc(c1C)C)C)CN1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nc(C)c(nc1C)C)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C24H28N4O2/c1-16-17(2)26-22(18(3)25-16)15-28-12-4-6-20(14-28)24(29)27-21-10-8-19(9-11-21)23-7-5-13-30-23/h5,7-11,13,20H,4,6,12,14-15H2,1-3H3,(H,27,29)
• InChIKey: SCKGYYHPZDKEIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-3-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-1-[(3,5,6-trimethyl-2-pyrazinyl)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): 0.33075914
• LogD (pH = 7.4): 1.9695754
• Log P: 2.3256721
• 摩尔折射率: 117.5715 cm^3
• 极化性: 46.132496 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: 4.03
• LOG S: -5.36
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5