methyl 1-(3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperidine-2-carboxylate

• ChemBase编号: 861502
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)CCc2nnc(o2)Cc2cc(ccc2)C)C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H25N3O4/c1-14-6-5-7-15(12-14)13-18-22-21-17(27-18)9-10-19(24)23-11-4-3-8-16(23)20(25)26-2/h5-7,12,16H,3-4,8-11,13H2,1-2H3
• InChIKey: LBYUUFOGAQADTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperidine-2-carboxylate
• IUPAC传统名: methyl 1-(3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperidine-2-carboxylate
• 别名: methyl 1-{3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7000482
• LogD (pH = 7.4): 1.7000482
• Log P: 1.7000482
• 摩尔折射率: 100.878 cm^3
• 极化性: 38.25613 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: -4.64
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6