(2E)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-3-(pyridin-4-yl)prop-2-en-1-one

• ChemBase编号: 520458
• 分子式: C24H23FN4O
• 平均质量: 402.4640232
• 单一同位素质量: 402.1855896
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(C(=O)/C=C/c2ccncc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)/C=C/c1ccncc1)C
• InChI: InChI=1S/C24H23FN4O/c1-17-27-15-22(19-5-7-21(25)8-6-19)24(28-17)20-3-2-14-29(16-20)23(30)9-4-18-10-12-26-13-11-18/h4-13,15,20H,2-3,14,16H2,1H3/b9-4+
• InChIKey: ZTBYFRFEMDNQCZ-RUDMXATFSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-3-(pyridin-4-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-3-(pyridin-4-yl)prop-2-en-1-one
• 别名: 5-(4-fluorophenyl)-2-methyl-4-{1-[(2E)-3-(4-pyridinyl)-2-propenoyl]-3-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.514383
• LogD (pH = 7.4): 3.6435905
• Log P: 3.6455886
• 摩尔折射率: 115.3936 cm^3
• 极化性: 44.639645 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -5.67
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4