N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 674398
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Nc1cc2C(=O)OCc2cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Nc1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C19H22N4O3/c24-18-17-12-15(6-5-14(17)13-26-18)21-19(25)23-10-2-1-4-16(23)7-11-22-9-3-8-20-22/h3,5-6,8-9,12,16H,1-2,4,7,10-11,13H2,(H,21,25)
• InChIKey: LWYQCWJPCOASJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-oxo-1H-2-benzofuran-5-yl)-2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.961129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0790048
• LogD (pH = 7.4): 2.079138
• Log P: 2.079141
• 摩尔折射率: 109.641 cm^3
• 极化性: 36.776806 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.83
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4