1-[(5-methylfuran-2-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 389388
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)16-6-9-21(19-16)18(17(22)23)7-10-20(11-8-18)12-15-5-4-14(3)24-15/h4-6,9,13H,7-8,10-12H2,1-3H3,(H,22,23)
• InChIKey: LFWLTQPHKVIEPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7236488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23944342
• LogD (pH = 7.4): -0.255452
• Log P: -0.2359306
• 摩尔折射率: 102.483 cm^3
• 极化性: 35.019516 Å^3
• 极化表面积: 71.5 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: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -6.13
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5