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

• ChemBase编号: 511624
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CC(N(CC1)CCC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C21H30N2O3/c1-16(2)7-9-23-11-10-22(14-18(23)8-12-24)13-17-15-26-20-6-4-3-5-19(20)21(17)25/h3-6,15-16,18,24H,7-14H2,1-2H3
• InChIKey: XEPKMOKNUAWTSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}-4H-chromen-4-one
• IUPAC传统名: 3-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}chromen-4-one
• 别名: 3-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)-1-piperazinyl]methyl}-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5036046
• LogD (pH = 7.4): 1.2458112
• Log P: 2.3806689
• 摩尔折射率: 104.4469 cm^3
• 极化性: 40.65282 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -1.54
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6