3-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 828759
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cc1csc(n1)C
• InChI: InChI=1S/C18H20N2O3S/c1-12-19-16(11-24-12)9-17(21)20-7-3-6-15(10-20)13-4-2-5-14(8-13)18(22)23/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,22,23)
• InChIKey: JKXOVGDBERVPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0794864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95496106
• LogD (pH = 7.4): -0.7088775
• Log P: 2.1047225
• 摩尔折射率: 92.2231 cm^3
• 极化性: 35.183636 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.9
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4