4-[1-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 379788
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: n12c(nc(cc1=O)CN1CC(c3ccc(C(=O)O)cc3)CCC1)sc(c2)C
• Canonical SMILES: Cc1cn2c(s1)nc(cc2=O)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H21N3O3S/c1-13-10-23-18(24)9-17(21-20(23)27-13)12-22-8-2-3-16(11-22)14-4-6-15(7-5-14)19(25)26/h4-7,9-10,16H,2-3,8,11-12H2,1H3,(H,25,26)
• InChIKey: LUUQEQZDMCWEKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-({2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.931857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34469602
• LogD (pH = 7.4): 0.24306867
• Log P: 0.34771943
• 摩尔折射率: 108.5954 cm^3
• 极化性: 40.40873 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.88
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 4