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

• ChemBase编号: 475669
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC=C)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: C=CCCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C21H26N4O3/c1-3-4-5-20(26)24-14-11-17(12-15-24)25-19(10-13-22-25)23-21(27)16-6-8-18(28-2)9-7-16/h3,6-10,13,17H,1,4-5,11-12,14-15H2,2H3,(H,23,27)
• InChIKey: OXOLTWGLNVZOLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8144455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9639255
• LogD (pH = 7.4): 1.963995
• Log P: 1.963996
• 摩尔折射率: 119.8067 cm^3
• 极化性: 40.92476 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -4.78
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6