3-[1-(2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 536128
• 分子式: C20H19N3O4S
• 平均质量: 397.44756
• 单一同位素质量: 397.1096271
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C20H19N3O4S/c24-17(11-23-12-21-16-6-8-28-18(16)19(23)25)22-7-2-5-15(10-22)13-3-1-4-14(9-13)20(26)27/h1,3-4,6,8-9,12,15H,2,5,7,10-11H2,(H,26,27)
• InChIKey: NGSIYCYTNNKHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(2-{4-oxothieno[3,2-d]pyrimidin-3-yl}acetyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)acetyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0423694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51635504
• LogD (pH = 7.4): -1.1485791
• Log P: 1.9864179
• 摩尔折射率: 106.351 cm^3
• 极化性: 39.03087 Å^3
• 极化表面积: 90.28 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: 2.18
• LOG S: -3.96
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4