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

• ChemBase编号: 419491
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(nc(on1)CN1CCC(N2CCCC2)CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C24H34N4O/c1-19-6-8-20(9-7-19)24(12-2-3-13-24)23-25-22(29-26-23)18-27-16-10-21(11-17-27)28-14-4-5-15-28/h6-9,21H,2-5,10-18H2,1H3
• InChIKey: RFEOSCMGUCGURT-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-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(pyrrolidin-1-yl)piperidine
• 别名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8848109
• LogD (pH = 7.4): 1.8484056
• Log P: 4.6157837
• 摩尔折射率: 128.8931 cm^3
• 极化性: 45.2027 Å^3
• 极化表面积: 45.4 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: 4.05
• LOG S: -3.69
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5