2-{2-methoxy-4-[(3-oxo-4-phenylpiperazin-1-yl)methyl]phenoxy}acetamide

• ChemBase编号: 394440
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)CN(Cc2cc(c(OCC(=O)N)cc2)OC)CC1)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)CN1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C20H23N3O4/c1-26-18-11-15(7-8-17(18)27-14-19(21)24)12-22-9-10-23(20(25)13-22)16-5-3-2-4-6-16/h2-8,11H,9-10,12-14H2,1H3,(H2,21,24)
• InChIKey: KCIKBBRCSFYULF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.159157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56407124
• LogD (pH = 7.4): 0.86947876
• Log P: 0.8751671
• 摩尔折射率: 100.9427 cm^3
• 极化性: 39.21649 Å^3
• 极化表面积: 85.1 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.74
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 7