5-benzyl-1-(3-methoxyphenyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-2-one

• ChemBase编号: 742557
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: N1(C(=O)CN(C(C1)Cc1ccccc1)Cc1n(ccn1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(Cc2ccccc2)N(CC1=O)Cc1nccn1C
• InChI: InChI=1S/C23H26N4O2/c1-25-12-11-24-22(25)16-26-17-23(28)27(19-9-6-10-21(14-19)29-2)15-20(26)13-18-7-4-3-5-8-18/h3-12,14,20H,13,15-17H2,1-2H3
• InChIKey: HUKJGDMMDYQACU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-1-(3-methoxyphenyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 5-benzyl-1-(3-methoxyphenyl)-4-[(1-methylimidazol-2-yl)methyl]piperazin-2-one
• 别名: 5-benzyl-1-(3-methoxyphenyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.514421
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9904524
• LogD (pH = 7.4): 2.5918863
• Log P: 2.6130714
• 摩尔折射率: 112.789 cm^3
• 极化性: 43.65195 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.14
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6