tert-butyl 3-[(pyridin-3-yl)methyl]piperazine-1-carboxylate

• ChemBase编号: 805999
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)Cc1cnccc1
• Canonical SMILES: O=C(N1CCNC(C1)Cc1cccnc1)OC(C)(C)C
• InChI: InChI=1S/C15H23N3O2/c1-15(2,3)20-14(19)18-8-7-17-13(11-18)9-12-5-4-6-16-10-12/h4-6,10,13,17H,7-9,11H2,1-3H3
• InChIKey: ZRUDQBDZNIJOAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-[(pyridin-3-yl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(pyridin-3-ylmethyl)piperazine-1-carboxylate
• 别名: 3-PYRIDIN-3-YLMETHYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49782676
• LogD (pH = 7.4): 1.0980256
• Log P: 1.4096152
• 摩尔折射率: 77.3248 cm^3
• 极化性: 30.54199 Å^3
• 极化表面积: 54.46 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%