2-{1-[(5-methylfuran-2-yl)methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 764659
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: n1c(csc1CN1CC(N(Cc2oc(cc2)C)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2S/c1-17-7-8-20(27-17)14-25-11-10-24(13-19(25)9-12-26)15-22-23-21(16-28-22)18-5-3-2-4-6-18/h2-8,16,19,26H,9-15H2,1H3
• InChIKey: TVQOCMBKQFWOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1166985
• LogD (pH = 7.4): 2.674943
• Log P: 2.940703
• 摩尔折射率: 112.9315 cm^3
• 极化性: 44.95231 Å^3
• 极化表面积: 52.74 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: 3.89
• LOG S: -3.16
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 7