2-(dimethyl-1,2-oxazol-4-yl)-1-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 551627
• 分子式: C27H27N5O2
• 平均质量: 453.53558
• 单一同位素质量: 453.21647513
• SMILES: c1(CC(=O)N2CC(c3nc(ncc3c3ccccc3)c3ccncc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1)Cc1c(C)noc1C
• InChI: InChI=1S/C27H27N5O2/c1-18-23(19(2)34-31-18)15-25(33)32-14-6-9-22(17-32)26-24(20-7-4-3-5-8-20)16-29-27(30-26)21-10-12-28-13-11-21/h3-5,7-8,10-13,16,22H,6,9,14-15,17H2,1-2H3
• InChIKey: MORHYOVNVYXVPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinyl}-5-phenyl-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5290923
• LogD (pH = 7.4): 3.531723
• Log P: 3.5317566
• 摩尔折射率: 141.4528 cm^3
• 极化性: 51.349407 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 3.54
• LOG S: -5.59
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5