2-ethyl-4-[4-(1H-imidazol-1-yl)benzoyl]-1-(propan-2-yl)piperazine

• ChemBase编号: 585192
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H26N4O/c1-4-17-13-21(11-12-23(17)15(2)3)19(24)16-5-7-18(8-6-16)22-10-9-20-14-22/h5-10,14-15,17H,4,11-13H2,1-3H3
• InChIKey: PMHIUVWLVKXZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-[4-(1H-imidazol-1-yl)benzoyl]-1-(propan-2-yl)piperazine
• IUPAC传统名: 2-ethyl-4-[4-(imidazol-1-yl)benzoyl]-1-isopropylpiperazine
• 别名: 2-ethyl-4-[4-(1H-imidazol-1-yl)benzoyl]-1-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.36098552
• LogD (pH = 7.4): 1.8422961
• Log P: 2.5940027
• 摩尔折射率: 107.0385 cm^3
• 极化性: 37.62641 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4