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

• ChemBase编号: 607886
• 分子式: C25H20ClFN4OS
• 平均质量: 478.9689032
• 单一同位素质量: 478.10303818
• SMILES: c1(C(=O)N2CC(c3nc(ncc3c3c(F)cccc3)c3cnccc3)CCC2)c(ccs1)Cl
• Canonical SMILES: Fc1ccccc1c1cnc(nc1C1CCCN(C1)C(=O)c1sccc1Cl)c1cccnc1
• InChI: InChI=1S/C25H20ClFN4OS/c26-20-9-12-33-23(20)25(32)31-11-4-6-17(15-31)22-19(18-7-1-2-8-21(18)27)14-29-24(30-22)16-5-3-10-28-13-16/h1-3,5,7-10,12-14,17H,4,6,11,15H2
• InChIKey: QGMUATLZYASUNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-[1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidine
• 别名: 4-{1-[(3-chloro-2-thienyl)carbonyl]-3-piperidinyl}-5-(2-fluorophenyl)-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.248444
• LogD (pH = 7.4): 5.256955
• Log P: 5.2570653
• 摩尔折射率: 138.1293 cm^3
• 极化性: 49.99538 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -6.89
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4