ethyl 1-[1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]piperidine-4-carboxylate

• ChemBase编号: 820305
• 分子式: C23H31FN4O3
• 平均质量: 430.5156432
• 单一同位素质量: 430.23801909
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCC(N2CCC(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C23H31FN4O3/c1-2-30-23(29)18-6-12-28(13-7-18)20-8-10-27(11-9-20)16-22-25-21(26-31-22)15-17-4-3-5-19(24)14-17/h3-5,14,18,20H,2,6-13,15-16H2,1H3
• InChIKey: VDMMKDULPYXMOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]piperidine-4-carboxylate
• 别名: ethyl 1'-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4'-bipiperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5684077
• LogD (pH = 7.4): 1.2304497
• Log P: 2.8849237
• 摩尔折射率: 117.4572 cm^3
• 极化性: 44.625153 Å^3
• 极化表面积: 71.7 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: 7
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.38
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6