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

• ChemBase编号: 596920
• 分子式: C26H24N4OS
• 平均质量: 440.55996
• 单一同位素质量: 440.16708241
• SMILES: n1c(c(cnc1c1cnccc1)c1ccccc1)C1CCN(C(=O)Cc2cscc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1)Cc1cscc1
• InChI: InChI=1S/C26H24N4OS/c31-24(15-19-10-14-32-18-19)30-12-8-21(9-13-30)25-23(20-5-2-1-3-6-20)17-28-26(29-25)22-7-4-11-27-16-22/h1-7,10-11,14,16-18,21H,8-9,12-13,15H2
• InChIKey: UJTMUAKKDMBMQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.29414
• LogD (pH = 7.4): 4.302747
• Log P: 4.302858
• 摩尔折射率: 137.5294 cm^3
• 极化性: 50.511265 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: 4.61
• LOG S: -5.94
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5