4-(3,4-dimethoxybenzoyl)piperazine-2-carboxylic acid

• ChemBase编号: 445887
• 分子式: C14H18N2O5
• 平均质量: 294.30312
• 单一同位素质量: 294.12157169
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)CC(C(=O)O)NCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCNC(C1)C(=O)O
• InChI: InChI=1S/C14H18N2O5/c1-20-11-4-3-9(7-12(11)21-2)13(17)16-6-5-15-10(8-16)14(18)19/h3-4,7,10,15H,5-6,8H2,1-2H3,(H,18,19)
• InChIKey: UUDKAKGMTJCWBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethoxybenzoyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(3,4-dimethoxybenzoyl)piperazine-2-carboxylic acid
• 别名: 4-(3,4-dimethoxybenzoyl)piperazine-2-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 0.56
• LOG S: -3.9

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 0.84970295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3601139
• LogD (pH = 7.4): -2.4781601
• Log P: -2.3586307
• 摩尔折射率: 74.4415 cm^3
• 极化性: 28.806742 Å^3
• 极化表面积: 88.1 Å^2