1-[(3,5-dimethylphenyl)methyl]-4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 384121
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)CN(Cc2cc(c(cc2)OCC)CO)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C23H30N2O3/c1-4-28-22-6-5-19(12-21(22)16-26)13-24-7-8-25(23(27)15-24)14-20-10-17(2)9-18(3)11-20/h5-6,9-12,26H,4,7-8,13-16H2,1-3H3
• InChIKey: WFJRPDCTXUHVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[4-ethoxy-3-(hydroxymethyl)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.673572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5385156
• LogD (pH = 7.4): 3.0327032
• Log P: 3.0446134
• 摩尔折射率: 113.0546 cm^3
• 极化性: 43.31673 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: 2.77
• LOG S: -4.35
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7