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

• ChemBase编号: 711868
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(CC(=O)N2CCC(C(=O)OCC)(CC2)CCc2ccccc2)nonc1C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Cc1nonc1C)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O4/c1-3-27-20(26)21(10-9-17-7-5-4-6-8-17)11-13-24(14-12-21)19(25)15-18-16(2)22-28-23-18/h4-8H,3,9-15H2,1-2H3
• InChIKey: JAUKMMOETOHNIC-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-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5122375
• LogD (pH = 7.4): 2.5122375
• Log P: 2.5122375
• 摩尔折射率: 105.2689 cm^3
• 极化性: 40.172646 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: 3.81
• LOG S: -3.59
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6