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

• ChemBase编号: 848413
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(OC)(C)C)CC1)NC(=O)c1ccccc1
• Canonical SMILES: COC(C(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1)(C)C
• InChI: InChI=1S/C20H26N4O3/c1-20(2,27-3)19(26)23-13-10-16(11-14-23)24-17(9-12-21-24)22-18(25)15-7-5-4-6-8-15/h4-9,12,16H,10-11,13-14H2,1-3H3,(H,22,25)
• InChIKey: XZKOSJROLHLFLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1460905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6633204
• LogD (pH = 7.4): 1.6633898
• Log P: 1.6633908
• 摩尔折射率: 115.1311 cm^3
• 极化性: 39.347713 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.42
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5