3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)piperidine-3-carboxylic acid hydrochloride

• ChemBase编号: 812765
• 分子式: C21H23ClN2O4
• 平均质量: 402.87132
• 单一同位素质量: 402.13463491
• SMILES: Cl.C1CCNCC1(C(=O)O)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(NC1(CCCNC1)C(=O)O)OCC1c2ccccc2c2c1cccc2.Cl
• InChI: InChI=1S/C21H22N2O4.ClH/c24-19(25)21(10-5-11-22-13-21)23-20(26)27-12-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18;/h1-4,6-9,18,22H,5,10-13H2,(H,23,26)(H,24,25);1H
• InChIKey: GZXZDFOJUNNXPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)piperidine-3-carboxylic acid hydrochloride
• IUPAC传统名: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}piperidine-3-carboxylic acid hydrochloride
• 别名: 3-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-PIPERIDINE-3-CARBOXYLIC ACID HYDROCHLORIDE

理论计算性质

• Acid pKa: 2.86829
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.33361754
• LogD (pH = 7.4): 0.33097336
• Log P: 0.3340961
• 摩尔折射率: 100.0586 cm^3
• 极化性: 40.317303 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%