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

• ChemBase编号: 666870
• 分子式: C21H30FN5O
• 平均质量: 387.4942032
• 单一同位素质量: 387.24343883
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCC(N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H30FN5O/c1-2-25-10-12-27(13-11-25)19-6-8-26(9-7-19)16-21-23-20(24-28-21)15-17-4-3-5-18(22)14-17/h3-5,14,19H,2,6-13,15-16H2,1H3
• InChIKey: XOVDENHZHVYIGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 0.85
• LOG S: -0.92
• 极化表面积: 48.64 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6771922
• LogD (pH = 7.4): 1.1057639
• Log P: 2.56838
• 摩尔折射率: 110.3563 cm^3
• 极化性: 41.667927 Å^3
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 6