2-{[(tert-butoxy)carbonyl]amino}-2-(1-phenylpiperidin-4-yl)acetic acid

• ChemBase编号: 811716
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C(C(=O)O)(C1CCN(CC1)c1ccccc1)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C(C1CCN(CC1)c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)19-15(16(21)22)13-9-11-20(12-10-13)14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: HEMRIHMJPJFIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(tert-butoxy)carbonyl]amino}-2-(1-phenylpiperidin-4-yl)acetic acid
• IUPAC传统名: [(tert-butoxycarbonyl)amino](1-phenylpiperidin-4-yl)acetic acid
• 别名: TERT-BUTOXYCARBONYLAMINO-(1-PHENYL-PIPERIDIN-4-YL)-ACETIC ACID

理论计算性质

• Acid pKa: 4.113205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2972691
• LogD (pH = 7.4): -0.113901496
• Log P: 1.4374928
• 摩尔折射率: 91.3893 cm^3
• 极化性: 35.274223 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%