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

• ChemBase编号: 722807
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(CC(=O)N2CCC(C(=O)O)(Oc3cc(ccc3)C)CC2)nonc1C
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)Cc1nonc1C)C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-12-4-3-5-14(10-12)25-18(17(23)24)6-8-21(9-7-18)16(22)11-15-13(2)19-26-20-15/h3-5,10H,6-9,11H2,1-2H3,(H,23,24)
• InChIKey: ARGFQAXZQMEMQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7833939
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4890046
• LogD (pH = 7.4): -2.040698
• Log P: 1.2292324
• 摩尔折射率: 92.7211 cm^3
• 极化性: 35.076313 Å^3
• 极化表面积: 105.76 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: 7
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.13
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 5