methyl 2-{[5-(4-fluorophenyl)-4-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate

• ChemBase编号: 851177
• 分子式: C22H22FN5O3S
• 平均质量: 455.5051832
• 单一同位素质量: 455.14273881
• SMILES: N1(C(=O)c2c[nH]nc2)CC(c2c(cnc(n2)SCC(=O)OC)c2ccc(cc2)F)CCC1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)c1c[nH]nc1)c1ccc(cc1)F
• InChI: InChI=1S/C22H22FN5O3S/c1-31-19(29)13-32-22-24-11-18(14-4-6-17(23)7-5-14)20(27-22)15-3-2-8-28(12-15)21(30)16-9-25-26-10-16/h4-7,9-11,15H,2-3,8,12-13H2,1H3,(H,25,26)
• InChIKey: ZKDPXMSZCUYVRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[5-(4-fluorophenyl)-4-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate
• IUPAC传统名: methyl 2-{[5-(4-fluorophenyl)-4-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate
• 别名: methyl ({5-(4-fluorophenyl)-4-[1-(1H-pyrazol-4-ylcarbonyl)-3-piperidinyl]-2-pyrimidinyl}thio)acetate

理论计算性质

JChem

• Acid pKa: 9.972155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6183171
• LogD (pH = 7.4): 2.6172123
• Log P: 2.6183655
• 摩尔折射率: 120.574 cm^3
• 极化性: 46.267124 Å^3
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -6.32
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 6