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

• ChemBase编号: 795142
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: n1c(csc1CC)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CCc1scc(n1)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H22N2O2S/c1-2-17-19-16(12-23-17)11-20-9-3-4-15(10-20)13-5-7-14(8-6-13)18(21)22/h5-8,12,15H,2-4,9-11H2,1H3,(H,21,22)
• InChIKey: PNNMNUNUTBSICT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9251697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77899146
• LogD (pH = 7.4): 0.70812196
• Log P: 0.7830154
• 摩尔折射率: 92.3193 cm^3
• 极化性: 35.390953 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.46
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5