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

• ChemBase编号: 459047
• 分子式: C19H20FN3OS
• 平均质量: 357.4450032
• 单一同位素质量: 357.1311115
• SMILES: n12c(nc(cc1=O)CN1C(c3cc(F)ccc3)CCCC1)sc(c2)C
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1Cc1cc(=O)n2c(n1)sc(c2)C
• InChI: InChI=1S/C19H20FN3OS/c1-13-11-23-18(24)10-16(21-19(23)25-13)12-22-8-3-2-7-17(22)14-5-4-6-15(20)9-14/h4-6,9-11,17H,2-3,7-8,12H2,1H3
• InChIKey: PMNADYGDRRZCTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-(3-fluorophenyl)piperidin-1-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 7-{[2-(3-fluorophenyl)piperidin-1-yl]methyl}-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 7-{[2-(3-fluorophenyl)-1-piperidinyl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6510012
• LogD (pH = 7.4): 3.739581
• Log P: 3.807209
• 摩尔折射率: 101.2718 cm^3
• 极化性: 37.806545 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.04
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3