1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 371122
• 分子式: C26H26FN5OS
• 平均质量: 475.5809432
• 单一同位素质量: 475.1842097
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)N1CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)CSc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C26H26FN5OS/c1-16-5-10-22-23(12-16)31-26(30-22)34-15-24(33)32-11-3-4-19(14-32)25-21(13-28-17(2)29-25)18-6-8-20(27)9-7-18/h5-10,12-13,19H,3-4,11,14-15H2,1-2H3,(H,30,31)
• InChIKey: JXBGVQRNSFCMMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethanone
• 别名: 2-[(2-{3-[5-(4-fluorophenyl)-2-methyl-4-pyrimidinyl]-1-piperidinyl}-2-oxoethyl)thio]-5-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 10.663235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9026237
• LogD (pH = 7.4): 4.9534116
• Log P: 4.954308
• 摩尔折射率: 132.9647 cm^3
• 极化性: 53.01687 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 4.44
• LOG S: -7.7
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5