ethyl 4-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 378581
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: n1c(noc1CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1)c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1onc(n1)c1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H29N3O4/c1-3-31-24(29)25(17-19-8-7-11-21(16-19)30-2)12-14-28(15-13-25)18-22-26-23(27-32-22)20-9-5-4-6-10-20/h4-11,16H,3,12-15,17-18H2,1-2H3
• InChIKey: DBUHPAVXXPUWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-methoxybenzyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.275327
• LogD (pH = 7.4): 4.587182
• Log P: 4.712229
• 摩尔折射率: 133.5147 cm^3
• 极化性: 47.801537 Å^3
• 极化表面积: 77.69 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: 4.01
• LOG S: -3.23
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6