4-[4-(4-hydroxyphenyl)butan-2-yl]-1-(3-methoxyphenyl)-6-methylpiperazin-2-one

• ChemBase编号: 825036
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)CN(CC1C)C(CCc1ccc(cc1)O)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(CCc1ccc(cc1)O)C
• InChI: InChI=1S/C22H28N2O3/c1-16(7-8-18-9-11-20(25)12-10-18)23-14-17(2)24(22(26)15-23)19-5-4-6-21(13-19)27-3/h4-6,9-13,16-17,25H,7-8,14-15H2,1-3H3
• InChIKey: CUWZLXUTNSIZLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-hydroxyphenyl)butan-2-yl]-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• IUPAC传统名: 4-[4-(4-hydroxyphenyl)butan-2-yl]-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• 别名: 4-[3-(4-hydroxyphenyl)-1-methylpropyl]-1-(3-methoxyphenyl)-6-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.30067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9908235
• LogD (pH = 7.4): 3.4376314
• Log P: 3.6246123
• 摩尔折射率: 106.7472 cm^3
• 极化性: 41.535652 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 4.93
• LOG S: -3.58
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5