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

• ChemBase编号: 484836
• 分子式: C22H28N4O5
• 平均质量: 428.48152
• 单一同位素质量: 428.20597002
• SMILES: n1(ncc(c1)NC(=O)Cc1c(OC)cccc1)CC(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)Cn1ncc(c1)NC(=O)Cc1ccccc1OC
• InChI: InChI=1S/C22H28N4O5/c1-3-31-22(29)17-8-6-10-25(13-17)21(28)15-26-14-18(12-23-26)24-20(27)11-16-7-4-5-9-19(16)30-2/h4-5,7,9,12,14,17H,3,6,8,10-11,13,15H2,1-2H3,(H,24,27)
• InChIKey: IQCQXJPARLLPSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.703778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1655804
• LogD (pH = 7.4): 1.165577
• Log P: 1.1655977
• 摩尔折射率: 126.4553 cm^3
• 极化性: 43.845253 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: 2.14
• LOG S: -4.93
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 6