4-(2-methoxyphenoxy)-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 726766
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)C(=O)c1[nH]cc(n1)C)C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-12-11-19-15(20-12)16(22)21-9-7-18(8-10-21,17(23)24)26-14-6-4-3-5-13(14)25-2/h3-6,11H,7-10H2,1-2H3,(H,19,20)(H,23,24)
• InChIKey: AMARAQXXLUNAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-[(4-methyl-1H-imidazol-2-yl)carbonyl]-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5207326
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3250219
• LogD (pH = 7.4): -2.5644403
• Log P: 0.33236283
• 摩尔折射率: 92.5251 cm^3
• 极化性: 35.467915 Å^3
• 极化表面积: 104.75 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: 2
• Log P: 1.02
• LOG S: -2.69
• 极化表面积: 104.75 Å^2
• 可自由旋转的化学键: 5