4-[3-carboxy-5-(cyclobutylmethoxy)benzoyl]piperazine-2-carboxylic acid

• ChemBase编号: 746522
• 分子式: C18H22N2O6
• 平均质量: 362.37708
• 单一同位素质量: 362.14778643
• SMILES: N1(C(=O)c2cc(C(=O)O)cc(c2)OCC2CCC2)CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1cc(OCC2CCC2)cc(c1)C(=O)O
• InChI: InChI=1S/C18H22N2O6/c21-16(20-5-4-19-15(9-20)18(24)25)12-6-13(17(22)23)8-14(7-12)26-10-11-2-1-3-11/h6-8,11,15,19H,1-5,9-10H2,(H,22,23)(H,24,25)
• InChIKey: NONOUHFCIBNRCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-carboxy-5-(cyclobutylmethoxy)benzoyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[3-carboxy-5-(cyclobutylmethoxy)benzoyl]piperazine-2-carboxylic acid
• 别名: 4-[3-carboxy-5-(cyclobutylmethoxy)benzoyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.6824192
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.172202
• LogD (pH = 7.4): -4.7653933
• Log P: -1.3451399
• 摩尔折射率: 91.7775 cm^3
• 极化性: 35.28139 Å^3
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.76
• LOG S: -5.42
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 6