3-[2-(4-fluorophenyl)ethyl]-1-(1,3-thiazol-4-ylmethyl)piperidine

• ChemBase编号: 516724
• 分子式: C17H21FN2S
• 平均质量: 304.4254432
• 单一同位素质量: 304.1409479
• SMILES: n1c(csc1)CN1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)Cc1cscn1
• InChI: InChI=1S/C17H21FN2S/c18-16-7-5-14(6-8-16)3-4-15-2-1-9-20(10-15)11-17-12-21-13-19-17/h5-8,12-13,15H,1-4,9-11H2
• InChIKey: LVKGHHHBAPUNJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)ethyl]-1-(1,3-thiazol-4-ylmethyl)piperidine
• IUPAC传统名: 3-[2-(4-fluorophenyl)ethyl]-1-(1,3-thiazol-4-ylmethyl)piperidine
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1-(1,3-thiazol-4-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8353362
• LogD (pH = 7.4): 3.5462127
• Log P: 4.0358896
• 摩尔折射率: 85.4139 cm^3
• 极化性: 32.79792 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.4
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5