6-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-7-methyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 129450
• 分子式: C21H24FN3O2S
• 平均质量: 401.4975632
• 单一同位素质量: 401.15732624
• SMILES: Cc1c(c(=O)n2CCSc2n1)CCN1CCC(CC1)C(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCS2
• InChI: InChI=1S/C21H24FN3O2S/c1-14-18(20(27)25-12-13-28-21(25)23-14)8-11-24-9-6-16(7-10-24)19(26)15-2-4-17(22)5-3-15/h2-5,16H,6-13H2,1H3
• InChIKey: RBGAHDDQSRBDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-7-methyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: setoperone
• 别名: Setoperone

登记号

• CAS号: 86487-64-1
• PubChem SID: 162223744
• PubChem CID: 68604
• KEGG ID: D02686
• 维基百科标题: Setoperone

理论计算性质

• 摩尔折射率: 111.248 cm^3
• 极化性: 41.8007 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.567078
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4867704
• LogD (pH = 7.4): 2.2494605
• Log P: 2.941614