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

• ChemBase编号: 325194
• 分子式: C26H29FN4O
• 平均质量: 432.5330632
• 单一同位素质量: 432.23253979
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(C(=O)CCC(C)C)CCC1
• Canonical SMILES: CC(CCC(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1)C
• InChI: InChI=1S/C26H29FN4O/c1-18(2)11-12-24(32)31-14-6-8-20(17-31)25-22(21-9-3-4-10-23(21)27)16-29-26(30-25)19-7-5-13-28-15-19/h3-5,7,9-10,13,15-16,18,20H,6,8,11-12,14,17H2,1-2H3
• InChIKey: DTXVTMQADWQGHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8409076
• LogD (pH = 7.4): 4.849419
• Log P: 4.8495293
• 摩尔折射率: 134.1416 cm^3
• 极化性: 49.274727 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -5.86
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5