4-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 653857
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(sc(nc1C)C)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Cc1nc(c(s1)CN1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H22N2O2S/c1-12-17(23-13(2)19-12)11-20-9-3-4-16(10-20)14-5-7-15(8-6-14)18(21)22/h5-8,16H,3-4,9-11H2,1-2H3,(H,21,22)
• InChIKey: HTOMXWJXNJMALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9198718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22804278
• LogD (pH = 7.4): 0.23418292
• Log P: 0.23588876
• 摩尔折射率: 92.5902 cm^3
• 极化性: 35.30956 Å^3
• 极化表面积: 53.43 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: 3.27
• LOG S: -4.4
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4