ethyl 4-(2-{4-[3-(2-methoxyphenyl)propanamido]-1H-pyrazol-1-yl}acetamido)piperidine-1-carboxylate

• ChemBase编号: 333165
• 分子式: C23H31N5O5
• 平均质量: 457.52274
• 单一同位素质量: 457.23251912
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Cn1ncc(c1)NC(=O)CCc1ccccc1OC
• InChI: InChI=1S/C23H31N5O5/c1-3-33-23(31)27-12-10-18(11-13-27)25-22(30)16-28-15-19(14-24-28)26-21(29)9-8-17-6-4-5-7-20(17)32-2/h4-7,14-15,18H,3,8-13,16H2,1-2H3,(H,25,30)(H,26,29)
• InChIKey: NGWWFLUVDKWUBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-{4-[3-(2-methoxyphenyl)propanamido]-1H-pyrazol-1-yl}acetamido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-{4-[3-(2-methoxyphenyl)propanamido]pyrazol-1-yl}acetamido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(4-{[3-(2-methoxyphenyl)propanoyl]amino}-1H-pyrazol-1-yl)acetyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.824677
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8845525
• LogD (pH = 7.4): 0.884554
• Log P: 0.88456976
• 摩尔折射率: 134.5085 cm^3
• 极化性: 46.83173 Å^3
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.64
• LOG S: -6.01
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 7