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

• ChemBase编号: 827964
• 分子式: C26H26FN3O4S
• 平均质量: 495.5657432
• 单一同位素质量: 495.16280555
• SMILES: c1(c(cnc(n1)SCC(=O)OC)c1ccc(cc1)F)C1CN(C(=O)COc2ccccc2)CCC1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)COc1ccccc1)c1ccc(cc1)F
• InChI: InChI=1S/C26H26FN3O4S/c1-33-24(32)17-35-26-28-14-22(18-9-11-20(27)12-10-18)25(29-26)19-6-5-13-30(15-19)23(31)16-34-21-7-3-2-4-8-21/h2-4,7-12,14,19H,5-6,13,15-17H2,1H3
• InChIKey: ANHZXJYQCOBGPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.580566
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9768958
• LogD (pH = 7.4): 3.9769106
• Log P: 3.9769108
• 摩尔折射率: 132.1782 cm^3
• 极化性: 52.156105 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: 3.77
• LOG S: -6.33
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 8