5-(2-fluorophenyl)-2-(pyridin-3-yl)-4-[1-(thiophene-3-carbonyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 427584
• 分子式: C25H21FN4OS
• 平均质量: 444.5238432
• 单一同位素质量: 444.14201053
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(C(=O)c2cscc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1)c1ccsc1
• InChI: InChI=1S/C25H21FN4OS/c26-22-8-2-1-7-20(22)21-14-28-24(17-5-3-10-27-13-17)29-23(21)18-6-4-11-30(15-18)25(31)19-9-12-32-16-19/h1-3,5,7-10,12-14,16,18H,4,6,11,15H2
• InChIKey: LLQJQIGWLGUYGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-2-(pyridin-3-yl)-4-[1-(thiophene-3-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 5-(2-fluorophenyl)-2-(pyridin-3-yl)-4-[1-(thiophene-3-carbonyl)piperidin-3-yl]pyrimidine
• 别名: 5-(2-fluorophenyl)-2-(3-pyridinyl)-4-[1-(3-thienylcarbonyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.510659
• LogD (pH = 7.4): 4.5191703
• Log P: 4.5192804
• 摩尔折射率: 133.5404 cm^3
• 极化性: 48.089447 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -6.29
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4