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

• ChemBase编号: 383508
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCN(C1C)Cc1n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1CN1CCN(C(=O)C1C)Cc1cccc(c1)C
• InChI: InChI=1S/C20H28N4O2/c1-16-5-4-6-18(13-16)14-24-10-9-23(17(2)20(24)25)15-19-21-7-8-22(19)11-12-26-3/h4-8,13,17H,9-12,14-15H2,1-3H3
• InChIKey: DDYMDWPVAHMSAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2460858
• LogD (pH = 7.4): 1.7822554
• Log P: 1.7995661
• 摩尔折射率: 102.7016 cm^3
• 极化性: 39.528706 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.7
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7