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

• ChemBase编号: 352633
• 分子式: C25H23F2N3O3S
• 平均质量: 483.5302264
• 单一同位素质量: 483.14281905
• SMILES: N1(C(=O)c2cc(F)ccc2)CC(c2c(cnc(n2)SCC(=O)OC)c2ccc(cc2)F)CCC1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)c1cccc(c1)F)c1ccc(cc1)F
• InChI: InChI=1S/C25H23F2N3O3S/c1-33-22(31)15-34-25-28-13-21(16-7-9-19(26)10-8-16)23(29-25)18-5-3-11-30(14-18)24(32)17-4-2-6-20(27)12-17/h2,4,6-10,12-13,18H,3,5,11,14-15H2,1H3
• InChIKey: HYZCPTPSOZIRCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4568686
• LogD (pH = 7.4): 4.4568834
• Log P: 4.4568834
• 摩尔折射率: 127.103 cm^3
• 极化性: 49.10037 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -7.55
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6