3-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one

• ChemBase编号: 437472
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(N1CCN(CC1)C)CC(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H26N2O2/c1-22-12-14-23(15-13-22)21(24)16-20(17-6-4-3-5-7-17)18-8-10-19(25-2)11-9-18/h3-11,20H,12-16H2,1-2H3
• InChIKey: ISYYUBGRJBZIEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
• IUPAC传统名: 3-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
• 别名: 1-[3-(4-methoxyphenyl)-3-phenylpropanoyl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2412386
• LogD (pH = 7.4): 2.6434233
• Log P: 2.8062437
• 摩尔折射率: 100.7391 cm^3
• 极化性: 39.189953 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.53
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4