4-(4-fluoro-2-methylphenoxy)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 716920
• 分子式: C18H21FN2O4
• 平均质量: 348.3687432
• 单一同位素质量: 348.14853538
• SMILES: C1(Oc2c(cc(cc2)F)C)(C(=O)O)CCN(Cc2nc(oc2)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)C)OC1(CCN(CC1)Cc1coc(n1)C)C(=O)O
• InChI: InChI=1S/C18H21FN2O4/c1-12-9-14(19)3-4-16(12)25-18(17(22)23)5-7-21(8-6-18)10-15-11-24-13(2)20-15/h3-4,9,11H,5-8,10H2,1-2H3,(H,22,23)
• InChIKey: SQAOTPSQNVLWOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluoro-2-methylphenoxy)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-fluoro-2-methylphenoxy)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(4-fluoro-2-methylphenoxy)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3847215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5929201
• LogD (pH = 7.4): -0.98583746
• Log P: -0.5915358
• 摩尔折射率: 88.5948 cm^3
• 极化性: 34.060562 Å^3
• 极化表面积: 75.8 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: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -5.47
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5