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

• ChemBase编号: 448811
• 分子式: C22H26FN3O4S
• 平均质量: 447.5229432
• 单一同位素质量: 447.16280555
• SMILES: c1(c(cnc(n1)SCC(=O)OC)c1ccc(cc1)F)C1CN(C(=O)CCOC)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)c1nc(SCC(=O)OC)ncc1c1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O4S/c1-29-11-9-19(27)26-10-3-4-16(13-26)21-18(15-5-7-17(23)8-6-15)12-24-22(25-21)31-14-20(28)30-2/h5-8,12,16H,3-4,9-11,13-14H2,1-2H3
• InChIKey: WKGFKOKZHHUEDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5228834
• LogD (pH = 7.4): 2.5228982
• Log P: 2.5228984
• 摩尔折射率: 117.3689 cm^3
• 极化性: 46.280533 Å^3
• 极化表面积: 81.62 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: 2.11
• LOG S: -4.97
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 7