2-(4-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol

• ChemBase编号: 644296
• 分子式: C17H22FN3OS
• 平均质量: 335.4394832
• 单一同位素质量: 335.14676156
• SMILES: n1c(csc1CN1CC(N(CC1)C)CCO)c1ccc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1C)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3OS/c1-20-7-8-21(10-15(20)6-9-22)11-17-19-16(12-23-17)13-2-4-14(18)5-3-13/h2-5,12,15,22H,6-11H2,1H3
• InChIKey: RROFVVPSGHRTLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1-methylpiperazin-2-yl)ethanol
• 别名: 2-(4-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1-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): -0.028322283
• LogD (pH = 7.4): 1.6601568
• Log P: 2.0991237
• 摩尔折射率: 90.9947 cm^3
• 极化性: 36.372646 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: 2.68
• LOG S: -1.92
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5