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

• ChemBase编号: 403731
• 分子式: C18H20F3N3O3
• 平均质量: 383.3649096
• 单一同位素质量: 383.14567618
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O3/c1-26-17(25)14-7-2-3-8-24(14)11-16-22-15(23-27-16)10-12-5-4-6-13(9-12)18(19,20)21/h4-6,9,14H,2-3,7-8,10-11H2,1H3
• InChIKey: QUSUXGJUVQEORQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5803041
• LogD (pH = 7.4): 3.6673021
• Log P: 3.6685321
• 摩尔折射率: 92.6048 cm^3
• 极化性: 34.291634 Å^3
• 极化表面积: 68.46 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: 3.2
• LOG S: -3.67
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5