4-(2,2-diphenylacetyl)piperazine-2-carboxylic acid

• ChemBase编号: 479390
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: N1(C(=O)C(c2ccccc2)c2ccccc2)CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H20N2O3/c22-18(21-12-11-20-16(13-21)19(23)24)17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16-17,20H,11-13H2,(H,23,24)
• InChIKey: LFQGCVDNVRNGOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.732486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36683413
• LogD (pH = 7.4): -0.48520416
• Log P: -0.36574504
• 摩尔折射率: 90.236 cm^3
• 极化性: 35.323708 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.31
• LOG S: -5.61
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4