1-[4-(1H-imidazol-1-yl)benzoyl]-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 711616
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C(=O)(N1CCN(Cc2cc(ccc2)C)CC1)c1ccc(n2cncc2)cc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H24N4O/c1-18-3-2-4-19(15-18)16-24-11-13-25(14-12-24)22(27)20-5-7-21(8-6-20)26-10-9-23-17-26/h2-10,15,17H,11-14,16H2,1H3
• InChIKey: AWTOCUNKFGHYCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-1-yl)benzoyl]-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-[4-(imidazol-1-yl)benzoyl]-4-[(3-methylphenyl)methyl]piperazine
• 别名: 1-[4-(1H-imidazol-1-yl)benzoyl]-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0946063
• LogD (pH = 7.4): 2.92736
• Log P: 3.1194167
• 摩尔折射率: 118.5821 cm^3
• 极化性: 41.629345 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: 2.11
• LOG S: -3.63
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4