2-(3-fluorophenyl)-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 715010
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: N1(C(=O)Cc2cc(F)ccc2)CCC(c2ncncc2C)CC1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCC(CC1)c1ncncc1C
• InChI: InChI=1S/C18H20FN3O/c1-13-11-20-12-21-18(13)15-5-7-22(8-6-15)17(23)10-14-3-2-4-16(19)9-14/h2-4,9,11-12,15H,5-8,10H2,1H3
• InChIKey: WFYGPPTZFPNGGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluorophenyl)-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 4-{1-[(3-fluorophenyl)acetyl]piperidin-4-yl}-5-methylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3850648
• LogD (pH = 7.4): 2.3850887
• Log P: 2.385089
• 摩尔折射率: 87.2908 cm^3
• 极化性: 32.92745 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.14
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3