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

• ChemBase编号: 724944
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(CN(Cc2cc(C(=O)C)ccc2)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H32N2O2/c1-16(2)7-9-22-11-10-21(15-20(22)8-12-23)14-18-5-4-6-19(13-18)17(3)24/h4-6,13,16,20,23H,7-12,14-15H2,1-3H3
• InChIKey: IBWQLOBZOAWKNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)-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): -0.44178087
• LogD (pH = 7.4): 1.3220875
• Log P: 2.3599527
• 摩尔折射率: 100.3037 cm^3
• 极化性: 39.115044 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -1.01
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7