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

• ChemBase编号: 436633
• 分子式: C26H24FN3O4S
• 平均质量: 493.5498632
• 单一同位素质量: 493.14715548
• SMILES: C(=O)(N1CC(c2c(cnc(n2)SCC(=O)OC)c2ccc(cc2)F)CCC1)C(=O)c1ccccc1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)C(=O)c1ccccc1)c1ccc(cc1)F
• InChI: InChI=1S/C26H24FN3O4S/c1-34-22(31)16-35-26-28-14-21(17-9-11-20(27)12-10-17)23(29-26)19-8-5-13-30(15-19)25(33)24(32)18-6-3-2-4-7-18/h2-4,6-7,9-12,14,19H,5,8,13,15-16H2,1H3
• InChIKey: ZDKLCCIYKMWAQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate
• IUPAC传统名: methyl 2-{[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate
• 别名: methyl [(5-(4-fluorophenyl)-4-{1-[oxo(phenyl)acetyl]-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): 4.1738253
• LogD (pH = 7.4): 4.17384
• Log P: 4.1738405
• 摩尔折射率: 131.8281 cm^3
• 极化性: 51.52947 Å^3
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.22
• LOG S: -6.55
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 7