N-{1-[1-(but-3-enoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 449928
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC=C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: C=CCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N4O4/c1-2-3-19(25)23-10-7-15(8-11-23)24-18(6-9-21-24)22-20(26)14-4-5-16-17(12-14)28-13-27-16/h2,4-6,9,12,15H,1,3,7-8,10-11,13H2,(H,22,26)
• InChIKey: LWQYXFGGSVJVNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(but-3-enoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{2-[1-(but-3-enoyl)piperidin-4-yl]pyrazol-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{1-[1-(3-butenoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.112344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3002617
• LogD (pH = 7.4): 1.3003304
• Log P: 1.3003322
• 摩尔折射率: 114.5094 cm^3
• 极化性: 39.064487 Å^3
• 极化表面积: 85.69 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: 0.24
• LOG S: -3.95
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5