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

• ChemBase编号: 569955
• 分子式: C21H29FN4O2
• 平均质量: 388.4789632
• 单一同位素质量: 388.22745441
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C21H29FN4O2/c1-16(26-9-11-27-12-10-26)18-5-7-25(8-6-18)15-21-23-20(24-28-21)14-17-3-2-4-19(22)13-17/h2-4,13,16,18H,5-12,14-15H2,1H3
• InChIKey: LBAKMJMVOJYEKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1582376
• LogD (pH = 7.4): 1.7880664
• Log P: 2.9374418
• 摩尔折射率: 107.8689 cm^3
• 极化性: 40.850224 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -1.43
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6