4-{[4-(2-hydroxyethoxy)phenyl]methyl}-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 489708
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CN(C(C1)C)Cc1ccc(cc1)OCCO)c1cc(ccc1)C
• Canonical SMILES: OCCOc1ccc(cc1)CN1CC(=O)N(CC1C)c1cccc(c1)C
• InChI: InChI=1S/C21H26N2O3/c1-16-4-3-5-19(12-16)23-13-17(2)22(15-21(23)25)14-18-6-8-20(9-7-18)26-11-10-24/h3-9,12,17,24H,10-11,13-15H2,1-2H3
• InChIKey: BNIJCMJXAVLTCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2-hydroxyethoxy)phenyl]methyl}-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{[4-(2-hydroxyethoxy)phenyl]methyl}-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-[4-(2-hydroxyethoxy)benzyl]-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.100529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8796306
• LogD (pH = 7.4): 2.5789065
• Log P: 2.601692
• 摩尔折射率: 102.325 cm^3
• 极化性: 39.70527 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: 2.52
• LOG S: -3.94
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6