(2S)-4-methyl-2-phenyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 453050
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCN(C[C@@H]1c1ccccc1)C
• InChI: InChI=1S/C18H26N4/c1-3-10-21-11-9-19-18(21)15-22-13-12-20(2)14-17(22)16-7-5-4-6-8-16/h4-9,11,17H,3,10,12-15H2,1-2H3/t17-/m1/s1
• InChIKey: ZBZSVTCVGIWVBL-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-phenyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: (2S)-4-methyl-2-phenyl-1-[(1-propylimidazol-2-yl)methyl]piperazine
• 别名: (2S)-4-methyl-2-phenyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12770036
• LogD (pH = 7.4): 1.9892821
• Log P: 2.6037052
• 摩尔折射率: 91.3847 cm^3
• 极化性: 35.57972 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5