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

• ChemBase编号: 826351
• 分子式: C18H21FN2O2S
• 平均质量: 348.4349432
• 单一同位素质量: 348.13077714
• SMILES: n1c(csc1CN1CCC(CCC(=O)O)CC1)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CCC1CCN(CC1)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O2S/c19-15-4-2-14(3-5-15)16-12-24-17(20-16)11-21-9-7-13(8-10-21)1-6-18(22)23/h2-5,12-13H,1,6-11H2,(H,22,23)
• InChIKey: AKIVXLWBYMYGMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.5183496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8275024
• LogD (pH = 7.4): 0.78599167
• Log P: 0.8496449
• 摩尔折射率: 91.6747 cm^3
• 极化性: 36.590935 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -6.79
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6