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

• ChemBase编号: 564574
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c1(ncc(s1)CN1CC(N(CC1)C(C)C)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C19H27N3OS/c1-15(2)22-10-9-21(13-17(22)8-11-23)14-18-12-20-19(24-18)16-6-4-3-5-7-16/h3-7,12,15,17,23H,8-11,13-14H2,1-2H3
• InChIKey: MJVZWTZKWIDRCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09634599
• LogD (pH = 7.4): 1.8703026
• Log P: 2.7807724
• 摩尔折射率: 110.7402 cm^3
• 极化性: 39.74612 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -1.99
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5