4-(1H-imidazol-1-yl)-1-[3-(5-methylfuran-2-yl)butyl]piperidine-4-carboxylic acid

• ChemBase编号: 570479
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C1(n2cncc2)(C(=O)O)CCN(CC1)CCC(c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)(C(=O)O)n1cncc1)C
• InChI: InChI=1S/C18H25N3O3/c1-14(16-4-3-15(2)24-16)5-9-20-10-6-18(7-11-20,17(22)23)21-12-8-19-13-21/h3-4,8,12-14H,5-7,9-11H2,1-2H3,(H,22,23)
• InChIKey: UAKFTAULNOYXNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8000624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4345162
• LogD (pH = 7.4): -0.94816566
• Log P: -0.9373611
• 摩尔折射率: 91.6198 cm^3
• 极化性: 35.031574 Å^3
• 极化表面积: 71.5 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.88
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6