5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

• ChemBase编号: 788134
• 分子式: C19H18FN3O2S
• 平均质量: 371.4285232
• 单一同位素质量: 371.11037605
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C19H18FN3O2S/c20-15-3-1-13(2-4-15)11-14-5-7-22(8-6-14)18(25)16-12-17(24)21-19-23(16)9-10-26-19/h1-4,9-10,12,14H,5-8,11H2
• InChIKey: NFFURNSOQXUGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• IUPAC传统名: 5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• 别名: 5-{[4-(4-fluorobenzyl)-1-piperidinyl]carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7110057
• LogD (pH = 7.4): 2.7110062
• Log P: 2.7110062
• 摩尔折射率: 100.5372 cm^3
• 极化性: 37.452137 Å^3
• 极化表面积: 52.98 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: 2.33
• LOG S: -3.9
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 3