tert-butyl N-methyl-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]carbamate

• ChemBase编号: 799580
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N(C(=O)OC(C)(C)C)([C@H](CN1CCN(CC1)C)c1ccccc1)C
• Canonical SMILES: CN1CCN(CC1)C[C@@H](N(C(=O)OC(C)(C)C)C)c1ccccc1
• InChI: InChI=1S/C19H31N3O2/c1-19(2,3)24-18(23)21(5)17(16-9-7-6-8-10-16)15-22-13-11-20(4)12-14-22/h6-10,17H,11-15H2,1-5H3/t17-/m1/s1
• InChIKey: CJRCMJOZAFMBES-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-methyl-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]carbamate
• IUPAC传统名: tert-butyl N-methyl-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]carbamate
• 别名: (S)-tert-butyl methyl(2-(4-methylpiperazin-1-yl)-1-phenylethyl)carbamate

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15657277
• LogD (pH = 7.4): 1.9300339
• Log P: 2.7403188
• 摩尔折射率: 98.0405 cm^3
• 极化性: 38.49443 Å^3
• 极化表面积: 36.02 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%