tert-butyl 2-[(3-fluorophenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 805700
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: C1(CNCCN1C(=O)OC(C)(C)C)Cc1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)CC1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-8-7-18-11-14(19)10-12-5-4-6-13(17)9-12/h4-6,9,14,18H,7-8,10-11H2,1-3H3
• InChIKey: ASQDPKPMHZFDKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-[(3-fluorophenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 2-[(3-fluorophenyl)methyl]piperazine-1-carboxylate
• 别名: 2-(3-FLUORO-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6641331
• LogD (pH = 7.4): 2.3359292
• Log P: 2.7699895
• 摩尔折射率: 79.6981 cm^3
• 极化性: 31.107615 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%