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

• ChemBase编号: 420090
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C1(C(=O)O)NCCN(C1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C1NCCN(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H22N2O2/c22-19(23)18-14-21(12-11-20-18)13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18,20H,11-14H2,(H,22,23)
• InChIKey: ISLCMTOQQSIBGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.243981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1974805
• LogD (pH = 7.4): 0.2196342
• Log P: 0.22014797
• 摩尔折射率: 90.5076 cm^3
• 极化性: 35.578213 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -5.97
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5