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

• ChemBase编号: 358423
• 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)C(CC)CC)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1)CC
• InChI: InChI=1S/C26H29FN4O/c1-3-18(4-2)26(32)31-14-8-10-20(17-31)24-22(21-11-5-6-12-23(21)27)16-29-25(30-24)19-9-7-13-28-15-19/h5-7,9,11-13,15-16,18,20H,3-4,8,10,14,17H2,1-2H3
• InChIKey: GBJXHAABLCJGFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2-ethyl-1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• 别名: 4-[1-(2-ethylbutanoyl)-3-piperidinyl]-5-(2-fluorophenyl)-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): 5.0696383
• LogD (pH = 7.4): 5.07815
• Log P: 5.07826
• 摩尔折射率: 134.1675 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -5.67
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4