3-(2-methyl-1H-imidazol-1-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 588734
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(ncc1)C)CCC(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C19H26N4O/c1-16-4-3-5-18(14-16)15-21-10-12-23(13-11-21)19(24)6-8-22-9-7-20-17(22)2/h3-5,7,9,14H,6,8,10-13,15H2,1-2H3
• InChIKey: HANMQURAVGZGJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-(3-methylbenzyl)-4-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0375439
• LogD (pH = 7.4): 1.1994472
• Log P: 1.6419362
• 摩尔折射率: 96.4537 cm^3
• 极化性: 37.002354 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.81
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5