ethyl 1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 749691
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)nonc1C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1nonc1C
• InChI: InChI=1S/C21H27N3O4/c1-3-27-20(26)21(11-7-10-17-8-5-4-6-9-17)12-14-24(15-13-21)19(25)18-16(2)22-28-23-18/h4-6,8-9H,3,7,10-15H2,1-2H3
• InChIKey: FNYZCDOGUVBWMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.976641
• LogD (pH = 7.4): 2.976641
• Log P: 2.976641
• 摩尔折射率: 105.8185 cm^3
• 极化性: 39.901764 Å^3
• 极化表面积: 85.53 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: 6
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.5
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6