1-(4-methyl-1,3-oxazole-5-carbonyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 627275
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3c(C)cccc3)CC2)c(nco1)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ocnc1C)Oc1ccccc1C
• InChI: InChI=1S/C18H20N2O5/c1-12-5-3-4-6-14(12)25-18(17(22)23)7-9-20(10-8-18)16(21)15-13(2)19-11-24-15/h3-6,11H,7-10H2,1-2H3,(H,22,23)
• InChIKey: OEODPTPWRCKCNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8455899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5219253
• LogD (pH = 7.4): -2.104593
• Log P: 1.136264
• 摩尔折射率: 89.258 cm^3
• 极化性: 33.876656 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.49
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4