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

• ChemBase编号: 831724
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(CN(Cc2cc(C(=O)C)ccc2)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C19H30N2O2/c1-15(2)12-21-9-8-20(14-19(21)7-10-22)13-17-5-4-6-18(11-17)16(3)23/h4-6,11,15,19,22H,7-10,12-14H2,1-3H3
• InChIKey: HENNNNYYTVSMEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.684591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7820233
• LogD (pH = 7.4): 0.9850042
• Log P: 1.9933376
• 摩尔折射率: 95.6257 cm^3
• 极化性: 37.270393 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.98
• LOG S: -0.52
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6