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

• ChemBase编号: 419628
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c12n(ncn1)cc(cn2)CC(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C24H29N5O3/c1-2-32-22(31)24(10-6-9-19-7-4-3-5-8-19)11-13-28(14-12-24)21(30)15-20-16-25-23-26-18-27-29(23)17-20/h3-5,7-8,16-18H,2,6,9-15H2,1H3
• InChIKey: ZEZFAVHWBJUTAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0900464
• LogD (pH = 7.4): 3.0900474
• Log P: 3.0900474
• 摩尔折射率: 132.8267 cm^3
• 极化性: 46.232216 Å^3
• 极化表面积: 89.69 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: 0
• Log P: 3.86
• LOG S: -4.69
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 7