1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-[(2-methylphenyl)methyl]piperazine

• ChemBase编号: 338909
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2CCN(Cc3c(C)cccc3)CC2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-17-4-2-3-5-18(17)14-23-10-12-25(13-11-23)21(26)20-7-6-19(27-20)15-24-9-8-22-16-24/h2-9,16H,10-15H2,1H3
• InChIKey: AQTVVKIHKRHMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-[(2-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-[(2-methylphenyl)methyl]piperazine
• 别名: 1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-4-(2-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25402972
• LogD (pH = 7.4): 1.9918264
• Log P: 2.1661792
• 摩尔折射率: 105.3662 cm^3
• 极化性: 39.564365 Å^3
• 极化表面积: 54.51 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.19
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5