4-{[4-(3,4-dimethylphenoxy)phenyl]methyl}piperazine-2-carboxylic acid

• ChemBase编号: 601624
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C1(C(=O)O)NCCN(C1)Cc1ccc(Oc2cc(c(cc2)C)C)cc1
• Canonical SMILES: OC(=O)C1NCCN(C1)Cc1ccc(cc1)Oc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H24N2O3/c1-14-3-6-18(11-15(14)2)25-17-7-4-16(5-8-17)12-22-10-9-21-19(13-22)20(23)24/h3-8,11,19,21H,9-10,12-13H2,1-2H3,(H,23,24)
• InChIKey: JLBXOUPKGNQYJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3,4-dimethylphenoxy)phenyl]methyl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-{[4-(3,4-dimethylphenoxy)phenyl]methyl}piperazine-2-carboxylic acid
• 别名: 4-[4-(3,4-dimethylphenoxy)benzyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.8484098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0985819
• LogD (pH = 7.4): 1.0968194
• Log P: 1.1006384
• 摩尔折射率: 97.5092 cm^3
• 极化性: 38.064182 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.03
• LOG S: -7.19
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5