1-(diphenylmethyl)-4-[(1-ethyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 463857
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c1(n(ccn1)CC)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H28N4/c1-2-26-14-13-24-22(26)19-25-15-17-27(18-16-25)23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,23H,2,15-19H2,1H3
• InChIKey: LAYBNGJGIOIKSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-4-[(1-ethyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-(diphenylmethyl)-4-[(1-ethylimidazol-2-yl)methyl]piperazine
• 别名: 1-(diphenylmethyl)-4-[(1-ethyl-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): 0.93475205
• LogD (pH = 7.4): 3.0754654
• Log P: 3.805656
• 摩尔折射率: 111.4733 cm^3
• 极化性: 43.36109 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.44
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6