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

• ChemBase编号: 750465
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CN(Cc2cc(OCCO)ccc2)CC1)Cc1ccc(cc1)C
• Canonical SMILES: OCCOc1cccc(c1)CN1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H26N2O3/c1-17-5-7-18(8-6-17)15-23-10-9-22(16-21(23)25)14-19-3-2-4-20(13-19)26-12-11-24/h2-8,13,24H,9-12,14-16H2,1H3
• InChIKey: UFDJCQDIYKOYDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6233935
• LogD (pH = 7.4): 2.234207
• Log P: 2.2516317
• 摩尔折射率: 102.7412 cm^3
• 极化性: 39.715046 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.48
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7