2-methoxy-N-{1-[1-(3-methoxypropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 741522
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCOC)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1OC
• InChI: InChI=1S/C20H26N4O4/c1-27-14-10-19(25)23-12-8-15(9-13-23)24-18(7-11-21-24)22-20(26)16-5-3-4-6-17(16)28-2/h3-7,11,15H,8-10,12-14H2,1-2H3,(H,22,26)
• InChIKey: YPHHVRKKIGIPHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74113214
• LogD (pH = 7.4): 0.7412007
• Log P: 0.74120206
• 摩尔折射率: 117.0865 cm^3
• 极化性: 40.048885 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -3.94
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5