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

• ChemBase编号: 546934
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)CN(Cc2cc(OCCO)ccc2)CC1)c1c(C)cccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C20H24N2O3/c1-16-5-2-3-8-19(16)22-10-9-21(15-20(22)24)14-17-6-4-7-18(13-17)25-12-11-23/h2-8,13,23H,9-12,14-15H2,1H3
• InChIKey: JUCDNRBADNUCNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.100558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7021549
• LogD (pH = 7.4): 2.174094
• Log P: 2.185117
• 摩尔折射率: 97.9062 cm^3
• 极化性: 37.86339 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: 2.03
• LOG S: -3.42
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6