1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(4-phenylbenzoyl)piperazine

• ChemBase编号: 763256
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)c2ccc(cc2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C22H24N4O/c1-24-12-11-23-21(24)17-25-13-15-26(16-14-25)22(27)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-12H,13-17H2,1H3
• InChIKey: PNDOAJNYDKEWEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(4-phenylbenzoyl)piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-(4-phenylbenzoyl)piperazine
• 别名: 1-(biphenyl-4-ylcarbonyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0601516
• LogD (pH = 7.4): 2.647925
• Log P: 2.668429
• 摩尔折射率: 107.9072 cm^3
• 极化性: 42.316174 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.65
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4