1-[4-(4-methyl-1H-imidazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethan-1-one

• ChemBase编号: 577193
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CCN(C(=O)COc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1[nH]cc(n1)C)COc1ccccc1
• InChI: InChI=1S/C17H20N4O3/c1-13-11-18-16(19-13)17(23)21-9-7-20(8-10-21)15(22)12-24-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H,18,19)
• InChIKey: RHGNPEHWWUYDTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methyl-1H-imidazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1H-imidazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone
• 别名: 1-[(4-methyl-1H-imidazol-2-yl)carbonyl]-4-(phenoxyacetyl)piperazine

理论计算性质

JChem

• Acid pKa: 11.239524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25080037
• LogD (pH = 7.4): 0.25251755
• Log P: 0.25260076
• 摩尔折射率: 88.2367 cm^3
• 极化性: 33.5913 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.89
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4