N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 685369
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Nc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H24N4O3/c1-15-13-20(26)28-19-14-16(6-7-18(15)19)23-21(27)25-11-3-2-5-17(25)8-12-24-10-4-9-22-24/h4,6-7,9-10,13-14,17H,2-3,5,8,11-12H2,1H3,(H,23,27)
• InChIKey: MQWHUIWGUUVEQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(4-methyl-2-oxochromen-7-yl)-2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.031731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6338089
• LogD (pH = 7.4): 2.6339424
• Log P: 2.633945
• 摩尔折射率: 118.8337 cm^3
• 极化性: 40.287785 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: 2.66
• LOG S: -4.25
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4