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

• ChemBase编号: 600313
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C22H30N2O3/c1-16(2)6-8-24-10-9-23(14-19(24)7-11-25)13-18-15-27-21-5-4-17(3)12-20(21)22(18)26/h4-6,12,15,19,25H,7-11,13-14H2,1-3H3
• InChIKey: WNEJEPIKDUSJPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-hydroxyethyl)-4-(3-methylbut-2-en-1-yl)piperazin-1-yl]methyl}-6-methyl-4H-chromen-4-one
• IUPAC传统名: 3-{[3-(2-hydroxyethyl)-4-(3-methylbut-2-en-1-yl)piperazin-1-yl]methyl}-6-methylchromen-4-one
• 别名: 3-{[3-(2-hydroxyethyl)-4-(3-methyl-2-buten-1-yl)-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): 0.52738446
• LogD (pH = 7.4): 2.212344
• Log P: 2.6444182
• 摩尔折射率: 110.1841 cm^3
• 极化性: 42.177876 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: 3.53
• LOG S: -2.22
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6