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

• ChemBase编号: 376485
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(n(ccn1)CCC)CN1C(CN(CC1)c1ccccc1)C
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1C)c1ccccc1
• InChI: InChI=1S/C18H26N4/c1-3-10-20-11-9-19-18(20)15-21-12-13-22(14-16(21)2)17-7-5-4-6-8-17/h4-9,11,16H,3,10,12-15H2,1-2H3
• InChIKey: JJARYQQKRMCOSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9837766
• LogD (pH = 7.4): 3.0457885
• Log P: 3.1271603
• 摩尔折射率: 92.0192 cm^3
• 极化性: 35.18611 Å^3
• 极化表面积: 24.3 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: 2
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.25
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5