1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(pyridin-2-yl)piperazine

• ChemBase编号: 574214
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(nc(on1)CN1CCN(c2ncccc2)CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H29N5O/c1-19-7-9-20(10-8-19)24(11-3-4-12-24)23-26-22(30-27-23)18-28-14-16-29(17-15-28)21-6-2-5-13-25-21/h2,5-10,13H,3-4,11-12,14-18H2,1H3
• InChIKey: OARXWYQXDIJVTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(pyridin-2-yl)piperazine
• IUPAC传统名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(pyridin-2-yl)piperazine
• 别名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.66369
• LogD (pH = 7.4): 5.4063
• Log P: 5.4227614
• 摩尔折射率: 130.6062 cm^3
• 极化性: 45.028168 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.19
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5