N-(4-methyl-2-oxo-2H-chromen-7-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 675487
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C(=O)(N1CC(c2n[nH]cc2)CCC1)Nc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]cc1)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H20N4O3/c1-12-9-18(24)26-17-10-14(4-5-15(12)17)21-19(25)23-8-2-3-13(11-23)16-6-7-20-22-16/h4-7,9-10,13H,2-3,8,11H2,1H3,(H,20,22)(H,21,25)
• InChIKey: ADNZPXWREGBQMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-2-oxo-2H-chromen-7-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-methyl-2-oxochromen-7-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-(4-methyl-2-oxo-2H-chromen-7-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.028526
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2953477
• LogD (pH = 7.4): 2.2954328
• Log P: 2.295435
• 摩尔折射率: 99.0848 cm^3
• 极化性: 36.612503 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.58
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 2