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

• ChemBase编号: 345422
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C1(=O)N(CCN(C1C)Cc1n(ccn1)CCOC)c1ccccc1
• Canonical SMILES: COCCn1ccnc1CN1CCN(C(=O)C1C)c1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-15-18(23)22(16-6-4-3-5-7-16)11-10-21(15)14-17-19-8-9-20(17)12-13-24-2/h3-9,15H,10-14H2,1-2H3
• InChIKey: QZVPBBXZYIBTGV-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-phenylpiperazin-2-one
• IUPAC传统名: 4-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-3-methyl-1-phenylpiperazin-2-one
• 别名: 4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-3-methyl-1-phenylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.5576
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6740239
• LogD (pH = 7.4): 1.202649
• Log P: 1.2196301
• 摩尔折射率: 92.8254 cm^3
• 极化性: 35.914207 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.14
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6