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

• ChemBase编号: 741298
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CCN(CC1)CCOc1ccccc1
• Canonical SMILES: CC(=O)c1cccc(c1)CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-18(24)20-7-5-6-19(16-20)17-23-12-10-22(11-13-23)14-15-25-21-8-3-2-4-9-21/h2-9,16H,10-15,17H2,1H3
• InChIKey: CNRYMVZZVGTORR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2603171
• LogD (pH = 7.4): 2.7505786
• Log P: 2.9634593
• 摩尔折射率: 101.6058 cm^3
• 极化性: 39.569756 Å^3
• 极化表面积: 32.78 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: 2.19
• LOG S: -2.53
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7