4-[(5-methoxy-1H-indazol-3-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 316046
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H24N4O2/c1-15-3-5-16(6-4-15)12-25-10-9-24(14-21(25)26)13-20-18-11-17(27-2)7-8-19(18)22-23-20/h3-8,11H,9-10,12-14H2,1-2H3,(H,22,23)
• InChIKey: LJXVCFGQTRFDMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methoxy-1H-indazol-3-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(5-methoxy-1H-indazol-3-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(5-methoxy-1H-indazol-3-yl)methyl]-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.078189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1951594
• LogD (pH = 7.4): 2.343989
• Log P: 2.3462675
• 摩尔折射率: 105.9418 cm^3
• 极化性: 41.57621 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.04
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5