3,5-dimethoxy-2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid

• ChemBase编号: 571519
• 分子式: C15H20N2O5
• 平均质量: 308.3297
• 单一同位素质量: 308.13722175
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1C(C(=O)NCC1)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCNC(=O)C1C
• InChI: InChI=1S/C15H20N2O5/c1-9-14(18)16-4-5-17(9)8-12-11(15(19)20)6-10(21-2)7-13(12)22-3/h6-7,9H,4-5,8H2,1-3H3,(H,16,18)(H,19,20)
• InChIKey: UTXBOTPAOQVHEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
• 别名: 3,5-dimethoxy-2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 2.7483568
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8680596
• LogD (pH = 7.4): -2.8387125
• Log P: -1.7014265
• 摩尔折射率: 80.1117 cm^3
• 极化性: 30.81052 Å^3
• 极化表面积: 88.1 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: 6
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.83
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5