4-[3-(1H-imidazol-2-yl)benzoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 687709
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C22H22N4O2/c1-16-5-7-17(8-6-16)14-25-11-12-26(15-20(25)27)22(28)19-4-2-3-18(13-19)21-23-9-10-24-21/h2-10,13H,11-12,14-15H2,1H3,(H,23,24)
• InChIKey: BCPMUEDJUYVGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-imidazol-2-yl)benzoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[3-(1H-imidazol-2-yl)benzoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[3-(1H-imidazol-2-yl)benzoyl]-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.624061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6980057
• LogD (pH = 7.4): 2.3337996
• Log P: 2.3623009
• 摩尔折射率: 118.3712 cm^3
• 极化性: 41.28166 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.52
• LOG S: -3.23
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4