1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 447214
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C18H25N3O4/c1-13(2)16-5-8-21(19-16)18(17(23)24)6-9-20(10-7-18)11-14-3-4-15(12-22)25-14/h3-5,8,13,22H,6-7,9-12H2,1-2H3,(H,23,24)
• InChIKey: LUNNACJSJHSRGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6687725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2833743
• LogD (pH = 7.4): -1.3169413
• Log P: -1.2808471
• 摩尔折射率: 104.0267 cm^3
• 极化性: 35.737747 Å^3
• 极化表面积: 91.73 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: 2
• Log P: 1.22
• LOG S: -4.84
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6