(3S)-1-methyl-3-phenylpiperazine

• ChemBase编号: 306842
• 分子式: C11H16N2
• 平均质量: 176.25814
• 单一同位素质量: 176.13134852
• SMILES: N1(C[C@@H](NCC1)c1ccccc1)C
• Canonical SMILES: CN1CCN[C@H](C1)c1ccccc1
• InChI: InChI=1S/C11H16N2/c1-13-8-7-12-11(9-13)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-/m1/s1
• InChIKey: IRMBVBDXXYXPEW-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-methyl-3-phenylpiperazine
• IUPAC传统名: (3S)-1-methyl-3-phenylpiperazine
• 别名: (3S)-1-methyl-3-phenylpiperazine

登记号

• CAS号: 931115-08-1
• MDL号: MFCD09055250

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.6717873
• LogD (pH = 7.4): -0.047837812
• Log P: 1.4384813
• 摩尔折射率: 55.0263 cm^3
• 极化性: 21.905684 Å^3
• 极化表面积: 15.27 Å^2