4-[3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 354262
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CC(=O)N(c2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)C(Cn1nc(nc1C)C)C
• InChI: InChI=1S/C19H25N5O3/c1-13(11-24-15(3)20-14(2)21-24)19(26)22-8-9-23(18(25)12-22)16-6-5-7-17(10-16)27-4/h5-7,10,13H,8-9,11-12H2,1-4H3
• InChIKey: JEJGBNBLGJMDNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[3-(dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.297588
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8085072
• LogD (pH = 7.4): 0.8094364
• Log P: 0.80944824
• 摩尔折射率: 112.1467 cm^3
• 极化性: 38.33911 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.43
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5