4-(4-methylphenoxy)-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 767297
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: c1(N2CCC(C(=O)O)(CC2)Oc2ccc(cc2)C)nccs1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCN(CC1)c1nccs1)C(=O)O
• InChI: InChI=1S/C16H18N2O3S/c1-12-2-4-13(5-3-12)21-16(14(19)20)6-9-18(10-7-16)15-17-8-11-22-15/h2-5,8,11H,6-7,9-10H2,1H3,(H,19,20)
• InChIKey: SBOGBYCTQOTZPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylphenoxy)-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(4-methylphenoxy)-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.218661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8453418
• LogD (pH = 7.4): 0.17713898
• Log P: 2.9191933
• 摩尔折射率: 84.3181 cm^3
• 极化性: 32.146374 Å^3
• 极化表面积: 62.66 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: 2.42
• LOG S: -3.19
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4