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

• ChemBase编号: 567642
• 分子式: C25H23N5OS
• 平均质量: 441.54802
• 单一同位素质量: 441.16233138
• SMILES: n1c(c(cnc1c1cnccc1)c1ccccc1)C1CCN(C(=O)Cc2ncsc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1)Cc1cscn1
• InChI: InChI=1S/C25H23N5OS/c31-23(13-21-16-32-17-28-21)30-11-8-19(9-12-30)24-22(18-5-2-1-3-6-18)15-27-25(29-24)20-7-4-10-26-14-20/h1-7,10,14-17,19H,8-9,11-13H2
• InChIKey: OPWCDZJTMOHVDA-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-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[5-phenyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(1,3-thiazol-4-yl)ethanone
• 别名: 5-phenyl-2-(3-pyridinyl)-4-[1-(1,3-thiazol-4-ylacetyl)-4-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4978375
• LogD (pH = 7.4): 3.5066686
• Log P: 3.5067825
• 摩尔折射率: 135.26 cm^3
• 极化性: 49.61677 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: 3.31
• LOG S: -5.12
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5