(2E)-1-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)prop-2-en-1-one

• ChemBase编号: 417668
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c1(C(=O)C2CN(C(=O)/C=C/c3cn(nc3)C)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)/C=C/c1cnn(c1)C)F
• InChI: InChI=1S/C20H22FN3O3/c1-23-12-14(11-22-23)5-8-19(25)24-9-3-4-15(13-24)20(26)17-10-16(21)6-7-18(17)27-2/h5-8,10-12,15H,3-4,9,13H2,1-2H3/b8-5+
• InChIKey: KZUULDFSKNLKGH-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
• 别名: (5-fluoro-2-methoxyphenyl){1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.6592
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1725736
• LogD (pH = 7.4): 2.1726427
• Log P: 2.1726437
• 摩尔折射率: 112.3035 cm^3
• 极化性: 37.64903 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.26
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4