(2S)-4-methyl-2-phenyl-1-[(5-propylfuran-2-yl)methyl]piperazine

• ChemBase编号: 685672
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1CCN(C[C@@H]1c1ccccc1)C
• InChI: InChI=1S/C19H26N2O/c1-3-7-17-10-11-18(22-17)14-21-13-12-20(2)15-19(21)16-8-5-4-6-9-16/h4-6,8-11,19H,3,7,12-15H2,1-2H3/t19-/m1/s1
• InChIKey: ICXPRMOXHNTJOZ-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-phenyl-1-[(5-propylfuran-2-yl)methyl]piperazine
• IUPAC传统名: (2S)-4-methyl-2-phenyl-1-[(5-propylfuran-2-yl)methyl]piperazine
• 别名: (2S)-4-methyl-2-phenyl-1-[(5-propyl-2-furyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2956699
• LogD (pH = 7.4): 3.0612364
• Log P: 3.7729013
• 摩尔折射率: 91.5992 cm^3
• 极化性: 35.634163 Å^3
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.08
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 5