ethyl 3-[(3-chlorophenyl)methyl]-1-(2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetyl)piperidine-3-carboxylate

• ChemBase编号: 859575
• 分子式: C22H24ClN5O3
• 平均质量: 441.91066
• 单一同位素质量: 441.15676733
• SMILES: c12n(ncn1)cc(cn2)CC(=O)N1CC(C(=O)OCC)(Cc2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cc1cnc2n(c1)ncn2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H24ClN5O3/c1-2-31-20(30)22(11-16-5-3-6-18(23)9-16)7-4-8-27(14-22)19(29)10-17-12-24-21-25-15-26-28(21)13-17/h3,5-6,9,12-13,15H,2,4,7-8,10-11,14H2,1H3
• InChIKey: VNSPUNWCRROIOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.960861
• LogD (pH = 7.4): 2.9608622
• Log P: 2.9608622
• 摩尔折射率: 128.2755 cm^3
• 极化性: 44.53269 Å^3
• 极化表面积: 89.69 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: 7
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.1
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5