3-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}-6-methyl-4H-chromen-4-one

• ChemBase编号: 538737
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C22H26N2O3S/c1-16-2-3-21-20(10-16)22(26)18(14-27-21)12-23-6-7-24(19(13-23)4-8-25)11-17-5-9-28-15-17/h2-3,5,9-10,14-15,19,25H,4,6-8,11-13H2,1H3
• InChIKey: BVEHGDUKGVECLJ-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}-6-methyl-4H-chromen-4-one
• IUPAC传统名: 3-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}-6-methylchromen-4-one
• 别名: 3-{[3-(2-hydroxyethyl)-4-(3-thienylmethyl)-1-piperazinyl]methyl}-6-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): 0.9413993
• LogD (pH = 7.4): 2.5113912
• Log P: 2.7880874
• 摩尔折射率: 112.7843 cm^3
• 极化性: 43.290813 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: 3.16
• LOG S: -2.28
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6