4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenylpiperazin-2-one

• ChemBase编号: 526300
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: N1(C(=O)CN(Cc2n(ccn2)C)CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C15H18N4O/c1-17-8-7-16-14(17)11-18-9-10-19(15(20)12-18)13-5-3-2-4-6-13/h2-8H,9-12H2,1H3
• InChIKey: QHWUDYWPDQLWPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[(1-methylimidazol-2-yl)methyl]-1-phenylpiperazin-2-one
• 别名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.52971
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13163371
• LogD (pH = 7.4): 0.67924994
• Log P: 0.6978414
• 摩尔折射率: 77.288 cm^3
• 极化性: 29.695747 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3