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

• ChemBase编号: 482209
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)CCn2c(ncc2)C)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C19H26N4O/c1-15-4-6-18(7-5-15)22-12-13-23(16(2)14-22)19(24)8-10-21-11-9-20-17(21)3/h4-7,9,11,16H,8,10,12-14H2,1-3H3
• InChIKey: UQLFWJAHNMEPTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1986996
• LogD (pH = 7.4): 1.9812651
• Log P: 2.2251585
• 摩尔折射率: 96.7584 cm^3
• 极化性: 36.615707 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: 2
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.15
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4