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

• ChemBase编号: 356081
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: c12n(ncn1)cc(cn2)CC(=O)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Cc1cnc2n(c1)ncn2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H27N5O4/c1-3-32-21(30)23(13-17-4-6-19(31-2)7-5-17)8-10-27(11-9-23)20(29)12-18-14-24-22-25-16-26-28(22)15-18/h4-7,14-16H,3,8-13H2,1-2H3
• InChIKey: DKFGJOOSUDTCPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0432377
• LogD (pH = 7.4): 2.0432386
• Log P: 2.0432386
• 摩尔折射率: 130.0879 cm^3
• 极化性: 45.16737 Å^3
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.34
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 5