2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(1-phenylpiperidin-4-yl)acetic acid

• ChemBase编号: 811717
• 分子式: C28H28N2O4
• 平均质量: 456.53292
• 单一同位素质量: 456.20490739
• SMILES: C(C(=O)O)(C1CCN(CC1)c1ccccc1)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(NC(C1CCN(CC1)c1ccccc1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H28N2O4/c31-27(32)26(19-14-16-30(17-15-19)20-8-2-1-3-9-20)29-28(33)34-18-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h1-13,19,25-26H,14-18H2,(H,29,33)(H,31,32)
• InChIKey: VJDBKOALJBOWGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(1-phenylpiperidin-4-yl)acetic acid
• IUPAC传统名: {[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1-phenylpiperidin-4-yl)acetic acid
• 别名: [(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-(1-PHENYL-PIPERIDIN-4-YL)-ACETIC ACID

理论计算性质

• Acid pKa: 3.9237704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2669432
• LogD (pH = 7.4): 1.9111836
• Log P: 3.4189572
• 摩尔折射率: 130.5961 cm^3
• 极化性: 51.377026 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%