1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(4-methyl-1H-imidazole-5-carbonyl)piperazine

• ChemBase编号: 681040
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2c(cc(cc2)Cl)C)c(nc[nH]1)C
• Canonical SMILES: Clc1ccc(c(c1)C)OCCN1CCN(CC1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C18H23ClN4O2/c1-13-11-15(19)3-4-16(13)25-10-9-22-5-7-23(8-6-22)18(24)17-14(2)20-12-21-17/h3-4,11-12H,5-10H2,1-2H3,(H,20,21)
• InChIKey: CDCOJENFIMYRQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(4-methyl-1H-imidazole-5-carbonyl)piperazine
• IUPAC传统名: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(5-methyl-3H-imidazole-4-carbonyl)piperazine
• 别名: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 10.920391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.739671
• LogD (pH = 7.4): 1.7660447
• Log P: 1.8127748
• 摩尔折射率: 98.8019 cm^3
• 极化性: 37.516483 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.83
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5