4-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]benzoic acid

• ChemBase编号: 849875
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(C(=O)O)cc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCCC1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H24N2O3/c21-17-13-19(10-11-20(17)16-4-2-1-3-5-16)12-14-6-8-15(9-7-14)18(22)23/h6-9,16H,1-5,10-13H2,(H,22,23)
• InChIKey: BXAFAZNXXZELQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]benzoic acid
• IUPAC传统名: 4-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]benzoic acid
• 别名: 4-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6687846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11999949
• LogD (pH = 7.4): -0.7557638
• Log P: 0.14573754
• 摩尔折射率: 88.6023 cm^3
• 极化性: 34.186985 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.78
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4