methyl 4-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}benzoate

• ChemBase编号: 383110
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(ccn1)CCC)CN1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C19H26N4O2/c1-3-9-23-10-8-20-18(23)15-21-11-13-22(14-12-21)17-6-4-16(5-7-17)19(24)25-2/h4-8,10H,3,9,11-15H2,1-2H3
• InChIKey: GOOCYIJWJQCRAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[(1-propylimidazol-2-yl)methyl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[(1-propyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.860761
• LogD (pH = 7.4): 2.673345
• Log P: 2.7140622
• 摩尔折射率: 99.6257 cm^3
• 极化性: 37.741413 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.39
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7