4-[2-(1H-indazol-1-yl)acetyl]-1-(3-methoxyphenyl)-6-methylpiperazin-2-one

• ChemBase编号: 385015
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(ncc2c1cccc2)CC(=O)N1CC(=O)N(c2cc(OC)ccc2)C(C1)C
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)Cn1ncc2c1cccc2
• InChI: InChI=1S/C21H22N4O3/c1-15-12-23(13-21(27)25(15)17-7-5-8-18(10-17)28-2)20(26)14-24-19-9-4-3-6-16(19)11-22-24/h3-11,15H,12-14H2,1-2H3
• InChIKey: KWVVGPPVNUXKOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-indazol-1-yl)acetyl]-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• IUPAC传统名: 4-[2-(indazol-1-yl)acetyl]-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• 别名: 4-(1H-indazol-1-ylacetyl)-1-(3-methoxyphenyl)-6-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.273446
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4020954
• LogD (pH = 7.4): 1.4021065
• Log P: 1.4021066
• 摩尔折射率: 115.3801 cm^3
• 极化性: 41.314392 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 4.27
• LOG S: -3.19
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3