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

• ChemBase编号: 572360
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: C1(CN(C(=O)Cn2nc(cc2)C)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cn1ccc(n1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H26ClN3O3/c1-3-28-20(27)21(13-17-6-4-7-18(22)12-17)9-5-10-24(15-21)19(26)14-25-11-8-16(2)23-25/h4,6-8,11-12H,3,5,9-10,13-15H2,1-2H3
• InChIKey: YCBXQZOKRGGEGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1201348
• LogD (pH = 7.4): 3.1210093
• Log P: 3.1210206
• 摩尔折射率: 119.0005 cm^3
• 极化性: 41.8843 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: 4.33
• LOG S: -4.78
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5