1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 373652
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H25FN4O2/c21-17-5-3-4-15(12-17)13-18-22-19(27-23-18)14-24-10-6-16(7-11-24)20(26)25-8-1-2-9-25/h3-5,12,16H,1-2,6-11,13-14H2
• InChIKey: LJUYJPGHOUGCSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1713011
• LogD (pH = 7.4): 2.3765197
• Log P: 2.4694269
• 摩尔折射率: 101.645 cm^3
• 极化性: 38.023964 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.28
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5