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

• ChemBase编号: 473871
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(nc(on1)CN1CCN(c2ccncc2)CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C24H29N5O/c1-19-4-6-20(7-5-19)24(10-2-3-11-24)23-26-22(30-27-23)18-28-14-16-29(17-15-28)21-8-12-25-13-9-21/h4-9,12-13H,2-3,10-11,14-18H2,1H3
• InChIKey: FOMVYUDCMNWGTD-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-4-yl)piperazine
• IUPAC传统名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(pyridin-4-yl)piperazine
• 别名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3708122
• LogD (pH = 7.4): 3.9343703
• Log P: 4.7963862
• 摩尔折射率: 130.2927 cm^3
• 极化性: 45.02371 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.54
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5