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

• ChemBase编号: 627540
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC(=O)OC)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C21H26N4O4/c1-15-5-3-4-6-17(15)21(28)23-18-9-12-22-25(18)16-10-13-24(14-11-16)19(26)7-8-20(27)29-2/h3-6,9,12,16H,7-8,10-11,13-14H2,1-2H3,(H,23,28)
• InChIKey: MEYRLDNGVFERFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3200899
• LogD (pH = 7.4): 1.3201594
• Log P: 1.3201604
• 摩尔折射率: 120.1741 cm^3
• 极化性: 41.21044 Å^3
• 极化表面积: 93.53 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: 0.79
• LOG S: -5.13
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6