4-[(2-fluorophenyl)methyl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine

• ChemBase编号: 493633
• 分子式: C17H21FN2S
• 平均质量: 304.4254432
• 单一同位素质量: 304.1409479
• SMILES: c1(c(ncs1)C)CN1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1CC1CCN(CC1)Cc1scnc1C
• InChI: InChI=1S/C17H21FN2S/c1-13-17(21-12-19-13)11-20-8-6-14(7-9-20)10-15-4-2-3-5-16(15)18/h2-5,12,14H,6-11H2,1H3
• InChIKey: AHKJXPXJLYFUGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine
• 别名: 4-(2-fluorobenzyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7288479
• LogD (pH = 7.4): 2.4558783
• Log P: 3.6957047
• 摩尔折射率: 85.7877 cm^3
• 极化性: 32.717937 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.45
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4