methyl 4-{4-[5-(2-methoxy-2-phenylacetamido)-1H-pyrazol-1-yl]piperidin-1-yl}-4-oxobutanoate

• ChemBase编号: 665210
• 分子式: C22H28N4O5
• 平均质量: 428.48152
• 单一同位素质量: 428.20597002
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC(=O)OC)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C22H28N4O5/c1-30-20(28)9-8-19(27)25-14-11-17(12-15-25)26-18(10-13-23-26)24-22(29)21(31-2)16-6-4-3-5-7-16/h3-7,10,13,17,21H,8-9,11-12,14-15H2,1-2H3,(H,24,29)
• InChIKey: CJVJVHRENNUQRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[5-(2-methoxy-2-phenylacetamido)-1H-pyrazol-1-yl]piperidin-1-yl}-4-oxobutanoate
• IUPAC传统名: methyl 4-{4-[5-(2-methoxy-2-phenylacetamido)pyrazol-1-yl]piperidin-1-yl}-4-oxobutanoate
• 别名: methyl 4-[4-(5-{[methoxy(phenyl)acetyl]amino}-1H-pyrazol-1-yl)-1-piperidinyl]-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7148026
• LogD (pH = 7.4): 0.7148695
• Log P: 0.71487236
• 摩尔折射率: 125.2737 cm^3
• 极化性: 43.858105 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.49
• LOG S: -4.67
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 7