N-(1-methyl-1H-pyrazol-4-yl)-4-(pyridin-3-yloxy)piperidine-1-carboxamide

• ChemBase编号: 514786
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)Nc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)NC(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C15H19N5O2/c1-19-11-12(9-17-19)18-15(21)20-7-4-13(5-8-20)22-14-3-2-6-16-10-14/h2-3,6,9-11,13H,4-5,7-8H2,1H3,(H,18,21)
• InChIKey: WSTCZKSMYCHSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-4-yl)-4-(pyridin-3-yloxy)piperidine-1-carboxamide
• IUPAC传统名: N-(1-methylpyrazol-4-yl)-4-(pyridin-3-yloxy)piperidine-1-carboxamide
• 别名: N-(1-methyl-1H-pyrazol-4-yl)-4-(pyridin-3-yloxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.315412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11889844
• LogD (pH = 7.4): 0.18616359
• Log P: 0.18716162
• 摩尔折射率: 94.1218 cm^3
• 极化性: 30.958431 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.76
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3