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

• ChemBase编号: 805673
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)Cc1c(cccc1)C
• Canonical SMILES: O=C(N1CCNC(C1)Cc1ccccc1C)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O2/c1-13-7-5-6-8-14(13)11-15-12-19(10-9-18-15)16(20)21-17(2,3)4/h5-8,15,18H,9-12H2,1-4H3
• InChIKey: NSXNUBKNJBDSKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-[(2-methylphenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 3-[(2-methylphenyl)methyl]piperazine-1-carboxylate
• 别名: 3-(2-METHYL-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): 1.0576226
• LogD (pH = 7.4): 2.7220786
• Log P: 3.140709
• 摩尔折射率: 84.5229 cm^3
• 极化性: 33.206623 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%