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

• ChemBase编号: 616228
• 分子式: C25H23N5OS
• 平均质量: 441.54802
• 单一同位素质量: 441.16233138
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C(=O)Cc2ncsc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1)Cc1cscn1
• InChI: InChI=1S/C25H23N5OS/c31-23(13-21-16-32-17-28-21)30-12-4-7-20(15-30)24-22(18-5-2-1-3-6-18)14-27-25(29-24)19-8-10-26-11-9-19/h1-3,5-6,8-11,14,16-17,20H,4,7,12-13,15H2
• InChIKey: KYXBWEXYGRGJBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(1,3-thiazol-4-yl)ethanone
• 别名: 5-phenyl-2-(4-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): 3.6498785
• LogD (pH = 7.4): 3.6526864
• Log P: 3.6527221
• 摩尔折射率: 135.106 cm^3
• 极化性: 49.614643 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: 3.46
• LOG S: -5.17
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5