4-{[(tert-butoxy)carbonyl]amino}-1-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 811713
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C1(CCN(CC1)c1ccccc1)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-16(2,3)23-15(22)18-17(14(20)21)9-11-19(12-10-17)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,18,22)(H,20,21)
• InChIKey: HOACXQRBBWSDNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(tert-butoxy)carbonyl]amino}-1-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 4-[(tert-butoxycarbonyl)amino]-1-phenylpiperidine-4-carboxylic acid
• 别名: 4-[(TERT-BUTOXYCARBONYL)AMINO]-1-PHENYLPIPERIDINE-4-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 3.9411623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8674492
• LogD (pH = 7.4): -0.58798295
• Log P: 1.0497578
• 摩尔折射率: 86.8658 cm^3
• 极化性: 33.43915 Å^3
• 极化表面积: 78.87 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%