5-(4-fluorophenyl)-2-methyl-4-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}pyrimidine

• ChemBase编号: 623967
• 分子式: C24H21FN4OS2
• 平均质量: 464.5781432
• 单一同位素质量: 464.11408153
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)c1csc(n1)c1cccs1)C
• InChI: InChI=1S/C24H21FN4OS2/c1-15-26-12-19(16-6-8-18(25)9-7-16)22(27-15)17-4-2-10-29(13-17)24(30)20-14-32-23(28-20)21-5-3-11-31-21/h3,5-9,11-12,14,17H,2,4,10,13H2,1H3
• InChIKey: LLIBDDZDTHFQGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-2-methyl-4-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 5-(4-fluorophenyl)-2-methyl-4-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}pyrimidine
• 别名: 5-(4-fluorophenyl)-2-methyl-4-(1-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-3-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8343415
• LogD (pH = 7.4): 4.834468
• Log P: 4.8344693
• 摩尔折射率: 134.6327 cm^3
• 极化性: 48.554173 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: 3.85
• LOG S: -7.24
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4