1-(2,5-dimethylfuran-3-carbonyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 526207
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(C(=O)N2CCC(CC2)CCn2nccc2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCC(CC1)CCn1cccn1)C
• InChI: InChI=1S/C17H23N3O2/c1-13-12-16(14(2)22-13)17(21)19-9-4-15(5-10-19)6-11-20-8-3-7-18-20/h3,7-8,12,15H,4-6,9-11H2,1-2H3
• InChIKey: PRIGLJFDFGRHQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylfuran-3-carbonyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(2,5-dimethylfuran-3-carbonyl)-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-(2,5-dimethyl-3-furoyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8754283
• LogD (pH = 7.4): 1.8755629
• Log P: 1.8755646
• 摩尔折射率: 97.663 cm^3
• 极化性: 32.057762 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.16
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4