ethyl 4-[(2-chlorophenyl)methyl]-1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 460350
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: n1(nc(cc1)C)CC(=O)N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Cn1ccc(n1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C21H26ClN3O3/c1-3-28-20(27)21(14-17-6-4-5-7-18(17)22)9-12-24(13-10-21)19(26)15-25-11-8-16(2)23-25/h4-8,11H,3,9-10,12-15H2,1-2H3
• InChIKey: AGMHYWLJGQFYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-[2-(3-methylpyrazol-1-yl)acetyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9642274
• LogD (pH = 7.4): 2.965102
• Log P: 2.9651132
• 摩尔折射率: 119.1545 cm^3
• 极化性: 41.88671 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.98
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5