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

• ChemBase编号: 420880
• 分子式: C21H27N3O5
• 平均质量: 401.45618
• 单一同位素质量: 401.19507098
• SMILES: c1(CC(=O)N2CCC(C(=O)OCC)(CC2)CCOc2ccccc2)nonc1C
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C21H27N3O5/c1-3-27-20(26)21(11-14-28-17-7-5-4-6-8-17)9-12-24(13-10-21)19(25)15-18-16(2)22-29-23-18/h4-8H,3,9-15H2,1-2H3
• InChIKey: OKYUAGZZOGBDOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.831338
• LogD (pH = 7.4): 1.831338
• Log P: 1.831338
• 摩尔折射率: 106.7615 cm^3
• 极化性: 40.881554 Å^3
• 极化表面积: 94.76 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: 3.65
• LOG S: -2.91
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 7