1-[5-(methoxymethyl)furan-2-carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 855120
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2oc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C17H21N3O5/c1-12-9-18-20(10-12)17(16(22)23)5-7-19(8-6-17)15(21)14-4-3-13(25-14)11-24-2/h3-4,9-10H,5-8,11H2,1-2H3,(H,22,23)
• InChIKey: PLYLMUIYHLQLQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)furan-2-carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[5-(methoxymethyl)furan-2-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[5-(methoxymethyl)-2-furoyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7732701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1517475
• LogD (pH = 7.4): -2.6936169
• Log P: 0.48603898
• 摩尔折射率: 100.3553 cm^3
• 极化性: 33.53804 Å^3
• 极化表面积: 97.8 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: 0.76
• LOG S: -2.38
• 极化表面积: 97.8 Å^2
• 可自由旋转的化学键: 5