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

• ChemBase编号: 340105
• 分子式: C25H22FN5OS
• 平均质量: 459.5384832
• 单一同位素质量: 459.15290957
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(C(=O)Cc2ncsc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1)Cc1ncsc1
• InChI: InChI=1S/C25H22FN5OS/c26-22-8-2-1-7-20(22)21-13-28-25(17-5-3-9-27-12-17)30-24(21)18-6-4-10-31(14-18)23(32)11-19-15-33-16-29-19/h1-3,5,7-9,12-13,15-16,18H,4,6,10-11,14H2
• InChIKey: UDVJAHDJBAJDMO-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}-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(1,3-thiazol-4-yl)ethanone
• 别名: 5-(2-fluorophenyl)-2-(3-pyridinyl)-4-[1-(1,3-thiazol-4-ylacetyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.790845
• LogD (pH = 7.4): 3.79958
• Log P: 3.7996929
• 摩尔折射率: 135.3224 cm^3
• 极化性: 49.259274 Å^3
• 极化表面积: 71.87 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: 3.61
• LOG S: -5.28
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5