N-[3-(furan-2-yl)phenyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 597912
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C(=O)(N1CCN(Cc2n(ccn2)C)CC1)Nc1cc(c2occc2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C20H23N5O2/c1-23-8-7-21-19(23)15-24-9-11-25(12-10-24)20(26)22-17-5-2-4-16(14-17)18-6-3-13-27-18/h2-8,13-14H,9-12,15H2,1H3,(H,22,26)
• InChIKey: VCUBTEHCRUZFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)phenyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-[3-(furan-2-yl)phenyl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
• 别名: N-[3-(2-furyl)phenyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.167932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1762513
• LogD (pH = 7.4): 1.7610828
• Log P: 1.7822
• 摩尔折射率: 104.7594 cm^3
• 极化性: 40.488857 Å^3
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.57
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 4