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

• ChemBase编号: 390608
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(ncc(s1)CN1CC(N(CC1)C)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C17H23N3OS/c1-19-8-9-20(12-15(19)7-10-21)13-16-11-18-17(22-16)14-5-3-2-4-6-14/h2-6,11,15,21H,7-10,12-13H2,1H3
• InChIKey: SGLBBESDQYAYAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39358628
• LogD (pH = 7.4): 1.361833
• Log P: 2.0073893
• 摩尔折射率: 101.5728 cm^3
• 极化性: 36.057858 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -1.48
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5