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

• ChemBase编号: 339558
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(nc(on1)CN1CCN(Cc2ncccc2)CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H31N5O/c1-20-7-9-21(10-8-20)25(11-3-4-12-25)24-27-23(31-28-24)19-30-16-14-29(15-17-30)18-22-6-2-5-13-26-22/h2,5-10,13H,3-4,11-12,14-19H2,1H3
• InChIKey: XHBGJLZMSGWLRI-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-ylmethyl)piperazine
• IUPAC传统名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(pyridin-2-ylmethyl)piperazine
• 别名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(2-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.807183
• LogD (pH = 7.4): 4.650828
• Log P: 4.6850734
• 摩尔折射率: 133.8846 cm^3
• 极化性: 47.258244 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.14
• LOG S: -3.25
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6