1-[4-(diphenylmethyl)piperazin-1-yl]-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 721785
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(=O)Cn2cncc2)CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)Cn1ccnc1
• InChI: InChI=1S/C22H24N4O/c27-21(17-24-12-11-23-18-24)25-13-15-26(16-14-25)22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,18,22H,13-17H2
• InChIKey: UYWRNYTWCZDOIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(diphenylmethyl)piperazin-1-yl]-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(diphenylmethyl)piperazin-1-yl]-2-(imidazol-1-yl)ethanone
• 别名: 1-(diphenylmethyl)-4-(1H-imidazol-1-ylacetyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42141497
• LogD (pH = 7.4): 2.3162076
• Log P: 2.5526776
• 摩尔折射率: 106.5552 cm^3
• 极化性: 41.234222 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.84
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5