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

• ChemBase编号: 715593
• 分子式: C23H22FN3O4S
• 平均质量: 455.5018832
• 单一同位素质量: 455.13150542
• SMILES: N1(C(=O)c2cocc2)CC(c2c(cnc(n2)SCC(=O)OC)c2ccc(cc2)F)CCC1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)c1cocc1)c1ccc(cc1)F
• InChI: InChI=1S/C23H22FN3O4S/c1-30-20(28)14-32-23-25-11-19(15-4-6-18(24)7-5-15)21(26-23)16-3-2-9-27(12-16)22(29)17-8-10-31-13-17/h4-8,10-11,13,16H,2-3,9,12,14H2,1H3
• InChIKey: QJLGSPDHURSGKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate
• IUPAC传统名: methyl 2-{[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate
• 别名: methyl ({5-(4-fluorophenyl)-4-[1-(3-furoyl)-3-piperidinyl]-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): 3.4544122
• LogD (pH = 7.4): 3.454427
• Log P: 3.4544272
• 摩尔折射率: 119.4 cm^3
• 极化性: 46.31845 Å^3
• 极化表面积: 85.53 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: 0
• Log P: 2.58
• LOG S: -6.09
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6