tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-N-methylcarbamate

• ChemBase编号: 162620
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: c1(C[C@@H](C(=O)N2CCN(CC2)c2ccccc2)N(C)C(=O)OC(C)(C)C)ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N1CCN(CC1)c1ccccc1)N(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C25H33N3O4/c1-25(2,3)32-24(31)26(4)22(18-19-10-12-21(29)13-11-19)23(30)28-16-14-27(15-17-28)20-8-6-5-7-9-20/h5-13,22,29H,14-18H2,1-4H3/t22-/m0/s1
• InChIKey: YLBRLSGEMMRUIF-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-N-methylcarbamate
• IUPAC传统名: tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-N-methylcarbamate
• 别名: 1-[(S)-N-tert-Boc-N-methyltyrosyl]-4-phenylpiperazine

登记号

• PubChem SID: 162256755
• PubChem CID: 71314167

理论计算性质

• Acid pKa: 9.503951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8647845
• LogD (pH = 7.4): 3.8650413
• Log P: 3.8684726
• 摩尔折射率: 125.0311 cm^3
• 极化性: 47.98967 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Off-White Solid
• 熔点: >92°C (dec.)

安全信息

• 保存条件: Refrigerator