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

• ChemBase编号: 424902
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O3/c21-17-6-2-1-4-15(17)12-18-22-19(28-23-18)14-24-7-3-5-16(13-24)20(26)25-8-10-27-11-9-25/h1-2,4,6,16H,3,5,7-14H2
• InChIKey: ZYPXXFIWFXMSQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34982142
• LogD (pH = 7.4): 1.7743906
• Log P: 1.9477016
• 摩尔折射率: 103.0245 cm^3
• 极化性: 38.754456 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -1.02
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5