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

• ChemBase编号: 393346
• 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)CN1CCC(C(=O)Nc2cc(c3occc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nc(C)c(nc1C)C)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C24H28N4O2/c1-16-17(2)26-22(18(3)25-16)15-28-11-9-19(10-12-28)24(29)27-21-7-4-6-20(14-21)23-8-5-13-30-23/h4-8,13-14,19H,9-12,15H2,1-3H3,(H,27,29)
• InChIKey: UMRIFDBMJPTVAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(furan-2-yl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-4-carboxamide
• 别名: N-[3-(2-furyl)phenyl]-1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.778128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35747814
• LogD (pH = 7.4): 1.9094874
• Log P: 2.1697648
• 摩尔折射率: 117.7255 cm^3
• 极化性: 46.133667 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: 3.22
• LOG S: -5.32
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5