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

• ChemBase编号: 371249
• 分子式: C24H25FN4O
• 平均质量: 404.4799032
• 单一同位素质量: 404.20123966
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(C(=O)CCc2cnccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C24H25FN4O/c1-17-27-15-22(19-7-9-21(25)10-8-19)24(28-17)20-5-3-13-29(16-20)23(30)11-6-18-4-2-12-26-14-18/h2,4,7-10,12,14-15,20H,3,5-6,11,13,16H2,1H3
• InChIKey: YXZZJSQRYVUVRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.342392
• LogD (pH = 7.4): 3.4338336
• Log P: 3.4351668
• 摩尔折射率: 114.3003 cm^3
• 极化性: 44.806015 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -5.45
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5