1-(4-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 551648
• 分子式: C18H18FNOS
• 平均质量: 315.4050232
• 单一同位素质量: 315.10931342
• SMILES: c1(scc(c1)CN1CC=C(c2ccc(cc2)F)CC1)C(=O)C
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H18FNOS/c1-13(21)18-10-14(12-22-18)11-20-8-6-16(7-9-20)15-2-4-17(19)5-3-15/h2-6,10,12H,7-9,11H2,1H3
• InChIKey: HPKYOBZRKYHZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913751
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2459805
• LogD (pH = 7.4): 3.5614483
• Log P: 3.688124
• 摩尔折射率: 89.5914 cm^3
• 极化性: 33.649296 Å^3
• 极化表面积: 20.31 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: 2.78
• LOG S: -2.87
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4