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

• ChemBase编号: 562456
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: c1(ncc(s1)CN1CC(N(Cc2oc(cc2)C)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2S/c1-17-7-8-20(27-17)15-25-11-10-24(14-19(25)9-12-26)16-21-13-23-22(28-21)18-5-3-2-4-6-18/h2-8,13,19,26H,9-12,14-16H2,1H3
• InChIKey: HGAMCRACCIHHDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-4-[(2-phenyl-1,3-thiazol-5-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): 0.87850404
• LogD (pH = 7.4): 2.562253
• Log P: 2.9916706
• 摩尔折射率: 123.726 cm^3
• 极化性: 44.27485 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: -3.07
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 7