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

• ChemBase编号: 707737
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C21H24N2O3S/c24-9-5-18-13-22(7-8-23(18)11-16-6-10-27-15-16)12-17-14-26-20-4-2-1-3-19(20)21(17)25/h1-4,6,10,14-15,18,24H,5,7-9,11-13H2
• InChIKey: CLEZOBVMMJEJDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4300892
• LogD (pH = 7.4): 1.9989991
• Log P: 2.2746658
• 摩尔折射率: 107.7431 cm^3
• 极化性: 41.52761 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -1.74
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6