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

• ChemBase编号: 620116
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(CC(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)nonc1C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C22H29N3O4/c1-3-28-21(27)22(11-7-10-18-8-5-4-6-9-18)12-14-25(15-13-22)20(26)16-19-17(2)23-29-24-19/h4-6,8-9H,3,7,10-16H2,1-2H3
• InChIKey: CBTQFLBRUKPNJF-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-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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): 2.9568064
• LogD (pH = 7.4): 2.9568064
• Log P: 2.9568064
• 摩尔折射率: 109.8699 cm^3
• 极化性: 41.93429 Å^3
• 极化表面积: 85.53 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: 6
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.32
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 7