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

• ChemBase编号: 406664
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)CN(Cc2ccc(OC(C(=O)O)C)cc2)CC1)Cc1ccc(cc1)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)CN1CCN(C(=O)C1)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C22H26N2O4/c1-16-3-5-19(6-4-16)14-24-12-11-23(15-21(24)25)13-18-7-9-20(10-8-18)28-17(2)22(26)27/h3-10,17H,11-15H2,1-2H3,(H,26,27)
• InChIKey: DDFXVXQZEPLGTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2497332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43192574
• LogD (pH = 7.4): -0.37748533
• Log P: 0.4918587
• 摩尔折射率: 107.0274 cm^3
• 极化性: 41.448944 Å^3
• 极化表面积: 70.08 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: 2.51
• LOG S: -4.13
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7