2-[3-({4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}methyl)phenoxy]acetamide

• ChemBase编号: 570739
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CN(Cc2cc(OCC(=O)N)ccc2)CC1)Cc1ccc(cc1)C
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H25N3O3/c1-16-5-7-17(8-6-16)13-24-10-9-23(14-21(24)26)12-18-3-2-4-19(11-18)27-15-20(22)25/h2-8,11H,9-10,12-15H2,1H3,(H2,22,25)
• InChIKey: ITXJCSKTUVPUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-({4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}methyl)phenoxy]acetamide
• 别名: 2-(3-{[4-(4-methylbenzyl)-3-oxo-1-piperazinyl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.567064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9884146
• LogD (pH = 7.4): 1.5955484
• Log P: 1.6127744
• 摩尔折射率: 104.3557 cm^3
• 极化性: 40.303024 Å^3
• 极化表面积: 75.87 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: 1.58
• LOG S: -3.23
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7