2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase编号: 863574
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)OC)C(=O)NCCn1nccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCn1cccn1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H26N4O4/c1-15(25)23-11-6-16(7-12-23)28-19-5-4-17(27-2)14-18(19)20(26)21-9-13-24-10-3-8-22-24/h3-5,8,10,14,16H,6-7,9,11-13H2,1-2H3,(H,21,26)
• InChIKey: LAWYOTOUCJBAOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(pyrazol-1-yl)ethyl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxy-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.705857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21536826
• LogD (pH = 7.4): 0.21549918
• Log P: 0.21550104
• 摩尔折射率: 115.6742 cm^3
• 极化性: 39.8546 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: 0.05
• LOG S: -3.6
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6