4-{1-[2-(3-oxopiperazin-1-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 732370
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(=O)CN2CC(=O)NCC2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c22-16-11-20(9-7-19-16)12-17(23)21-8-1-2-15(10-21)13-3-5-14(6-4-13)18(24)25/h3-6,15H,1-2,7-12H2,(H,19,22)(H,24,25)
• InChIKey: ZQSUISDTZAEBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(3-oxopiperazin-1-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(3-oxopiperazin-1-yl)acetyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(3-oxopiperazin-1-yl)acetyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.012833
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5065848
• LogD (pH = 7.4): -3.0785809
• Log P: -1.2078949
• 摩尔折射率: 92.4876 cm^3
• 极化性: 35.436745 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.2
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4