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

• ChemBase编号: 352518
• 分子式: C24H28FN3O4S
• 平均质量: 473.5602232
• 单一同位素质量: 473.17845561
• SMILES: N1(C(=O)C(CC(=O)C)C)CC(c2c(cnc(n2)SCC(=O)OC)c2ccc(cc2)F)CCC1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)C(CC(=O)C)C)c1ccc(cc1)F
• InChI: InChI=1S/C24H28FN3O4S/c1-15(11-16(2)29)23(31)28-10-4-5-18(13-28)22-20(17-6-8-19(25)9-7-17)12-26-24(27-22)33-14-21(30)32-3/h6-9,12,15,18H,4-5,10-11,13-14H2,1-3H3
• InChIKey: ZJXOWWFTJJTWDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.02469
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1574664
• LogD (pH = 7.4): 3.1574814
• Log P: 3.1574817
• 摩尔折射率: 125.235 cm^3
• 极化性: 49.3385 Å^3
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.4
• LOG S: -5.6
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 8