4-methoxy-N-{1-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 536832
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCOCC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C21H28N4O3/c1-27-19-4-2-16(3-5-19)21(26)23-20-6-11-22-25(20)18-7-12-24(13-8-18)17-9-14-28-15-10-17/h2-6,11,17-18H,7-10,12-15H2,1H3,(H,23,26)
• InChIKey: ILSFCUWPVWVOPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{1-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 4-methoxy-N-{2-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 4-methoxy-N-{1-[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.81447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.977146
• LogD (pH = 7.4): -0.7063123
• Log P: 1.4126027
• 摩尔折射率: 120.138 cm^3
• 极化性: 41.367382 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -3.85
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4