1-(5-methoxyfuran-2-carbonyl)-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

• ChemBase编号: 593436
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C(=O)(c1oc(cc1)OC)N1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C17H23N3O3/c1-19-12-10-18-15(19)8-6-13-5-3-4-11-20(13)17(21)14-7-9-16(22-2)23-14/h7,9-10,12-13H,3-6,8,11H2,1-2H3
• InChIKey: WGFYEYDQNMQJEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxyfuran-2-carbonyl)-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine
• IUPAC传统名: 1-(5-methoxyfuran-2-carbonyl)-2-[2-(1-methylimidazol-2-yl)ethyl]piperidine
• 别名: 1-(5-methoxy-2-furoyl)-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8683054
• LogD (pH = 7.4): 1.5632253
• Log P: 1.6017574
• 摩尔折射率: 86.0949 cm^3
• 极化性: 32.918438 Å^3
• 极化表面积: 60.5 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.25
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5