1-methyl-4-{[4-(2-phenylethoxy)phenyl]methyl}piperazine-2-carboxylic acid

• ChemBase编号: 607893
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C1(N(CCN(C1)Cc1ccc(cc1)OCCc1ccccc1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1ccc(cc1)OCCc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-22-12-13-23(16-20(22)21(24)25)15-18-7-9-19(10-8-18)26-14-11-17-5-3-2-4-6-17/h2-10,20H,11-16H2,1H3,(H,24,25)
• InChIKey: YWRSJLVHZMSKLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[4-(2-phenylethoxy)phenyl]methyl}piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-{[4-(2-phenylethoxy)phenyl]methyl}piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[4-(2-phenylethoxy)benzyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.59923595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57827765
• LogD (pH = 7.4): 0.5658909
• Log P: 0.5793049
• 摩尔折射率: 102.3115 cm^3
• 极化性: 39.928127 Å^3
• 极化表面积: 53.01 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: 2.48
• LOG S: -5.97
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7