3-[(3-hydroxyphenyl)carbamoyl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)propanoic acid

• ChemBase编号: 226162
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: C(C(=O)O)(CN1CCN(CC1)C/C=C/c1ccccc1)CC(=O)Nc1cc(O)ccc1
• Canonical SMILES: O=C(CC(C(=O)O)CN1CCN(CC1)C/C=C/c1ccccc1)Nc1cccc(c1)O
• InChI: InChI=1S/C24H29N3O4/c28-22-10-4-9-21(17-22)25-23(29)16-20(24(30)31)18-27-14-12-26(13-15-27)11-5-8-19-6-2-1-3-7-19/h1-10,17,20,28H,11-16,18H2,(H,25,29)(H,30,31)/b8-5+
• InChIKey: MDHPWEZBWJASOK-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxyphenyl)carbamoyl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)propanoic acid
• IUPAC传统名: 3-[(3-hydroxyphenyl)carbamoyl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)propanoic acid

登记号

• PubChem SID: 164282072
• PubChem CID: 71692131

理论计算性质

• Acid pKa: 3.404896
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.15366022
• LogD (pH = 7.4): 0.13323776
• Log P: 0.1550456
• 摩尔折射率: 122.8525 cm^3
• 极化性: 46.489307 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds