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

• ChemBase编号: 405002
• 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)(CC1)CCOc1ccccc1)c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C25H29N3O4/c1-2-30-24(29)25(15-18-31-21-11-7-4-8-12-21)13-16-28(17-14-25)19-22-26-23(27-32-22)20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3
• InChIKey: RTJVGBNHGGBOMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenoxyethyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenoxyethyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenoxyethyl)-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): 3.2787893
• LogD (pH = 7.4): 4.5297437
• Log P: 4.6351757
• 摩尔折射率: 133.1451 cm^3
• 极化性: 47.80424 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.07
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8