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

• ChemBase编号: 520482
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nc(on1)CN1CC(N(CC1)C)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1C)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H30N4O/c1-16-6-8-18(9-7-16)21(10-4-5-11-21)20-22-19(26-23-20)15-25-13-12-24(3)17(2)14-25/h6-9,17H,4-5,10-15H2,1-3H3
• InChIKey: KLNFQIZZMAAPRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1734657
• LogD (pH = 7.4): 3.9080102
• Log P: 4.4443836
• 摩尔折射率: 116.3699 cm^3
• 极化性: 40.404255 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.09
• LOG S: -2.55
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4