4-(2-methylphenoxy)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 861626
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: n1c(cc(o1)CN1CCC(C(=O)O)(Oc2c(C)cccc2)CC1)c1ccccc1
• Canonical SMILES: Cc1ccccc1OC1(CCN(CC1)Cc1onc(c1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C23H24N2O4/c1-17-7-5-6-10-21(17)28-23(22(26)27)11-13-25(14-12-23)16-19-15-20(24-29-19)18-8-3-2-4-9-18/h2-10,15H,11-14,16H2,1H3,(H,26,27)
• InChIKey: ZXBYOIASVBFADQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenoxy)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylphenoxy)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(2-methylphenoxy)-1-[(3-phenylisoxazol-5-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7354226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3807458
• LogD (pH = 7.4): 1.3253509
• Log P: 1.3830917
• 摩尔折射率: 109.8342 cm^3
• 极化性: 43.49436 Å^3
• 极化表面积: 75.8 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: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -6.97
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6