4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 550631
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)C2CCCCC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H28N4O2/c1-28-20-9-5-8-19(12-20)26-11-10-25(16-21(26)27)15-17-13-23-22(24-14-17)18-6-3-2-4-7-18/h5,8-9,12-14,18H,2-4,6-7,10-11,15-16H2,1H3
• InChIKey: ONEQLPNCSBXUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[(2-cyclohexyl-5-pyrimidinyl)methyl]-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.527796
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8324242
• LogD (pH = 7.4): 2.9463606
• Log P: 2.948025
• 摩尔折射率: 109.0636 cm^3
• 极化性: 42.09119 Å^3
• 极化表面积: 58.56 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: 2.49
• LOG S: -4.1
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5