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

• ChemBase编号: 424017
• 分子式: C20H22FN3O3S
• 平均质量: 403.4703832
• 单一同位素质量: 403.1365908
• SMILES: c1(c(cnc(n1)SCC(=O)OC)c1ccc(cc1)F)C1CN(C(=O)C)CCC1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)C)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN3O3S/c1-13(25)24-9-3-4-15(11-24)19-17(14-5-7-16(21)8-6-14)10-22-20(23-19)28-12-18(26)27-2/h5-8,10,15H,3-4,9,11-12H2,1-2H3
• InChIKey: SWYICQKRMFFRKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[4-(1-acetylpiperidin-3-yl)-5-(4-fluorophenyl)pyrimidin-2-yl]sulfanyl}acetate
• IUPAC传统名: methyl 2-{[4-(1-acetylpiperidin-3-yl)-5-(4-fluorophenyl)pyrimidin-2-yl]sulfanyl}acetate
• 别名: methyl {[4-(1-acetyl-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): 2.4599922
• LogD (pH = 7.4): 2.460007
• Log P: 2.4600072
• 摩尔折射率: 106.2161 cm^3
• 极化性: 41.893555 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -4.7
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5