1-(3-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 325578
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(c2c(OC)cccc2)CC(N(Cc2cc(C(=O)C)ccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H26N2O2/c1-16-14-23(20-9-4-5-10-21(20)25-3)12-11-22(16)15-18-7-6-8-19(13-18)17(2)24/h4-10,13,16H,11-12,14-15H2,1-3H3
• InChIKey: WKSKKROZBSMPSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060509
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.076197
• LogD (pH = 7.4): 3.3551643
• Log P: 3.4694335
• 摩尔折射率: 102.4341 cm^3
• 极化性: 39.173878 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: 3.25
• LOG S: -3.44
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5