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

• ChemBase编号: 833296
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H27FN4O/c25-21-7-3-4-18(14-21)15-23-26-24(30-27-23)17-28-10-12-29(13-11-28)22-9-8-19-5-1-2-6-20(19)16-22/h1-7,14,22H,8-13,15-17H2
• InChIKey: INESOWDJWVZWRE-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-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

Provided by Chembridge

• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 4.34
• LOG S: -3.59

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9451445
• LogD (pH = 7.4): 3.7365012
• Log P: 4.6974106
• 摩尔折射率: 117.105 cm^3
• 极化性: 44.04705 Å^3
• 极化表面积: 45.4 Å^2