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

• ChemBase编号: 682464
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1(C(CN(Cc2cc(C(=O)C)ccc2)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C16H24N2O2/c1-13(20)15-5-3-4-14(10-15)11-18-8-7-17(2)16(12-18)6-9-19/h3-5,10,16,19H,6-9,11-12H2,1-2H3
• InChIKey: QJFJBLFTFVPJET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.684601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3415371
• LogD (pH = 7.4): 0.3342752
• Log P: 0.74903446
• 摩尔折射率: 81.8815 cm^3
• 极化性: 31.737974 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: 0.24
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5