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

• ChemBase编号: 752570
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(nc(on1)CN1CCN(CC1)CCOC)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: COCCN1CCN(CC1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H32N4O2/c1-18-5-7-19(8-6-18)22(9-3-4-10-22)21-23-20(28-24-21)17-26-13-11-25(12-14-26)15-16-27-2/h5-8H,3-4,9-17H2,1-2H3
• InChIKey: FPQQESSDIOWGRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• IUPAC传统名: 1-(2-methoxyethyl)-4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• 别名: 1-(2-methoxyethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9942482
• LogD (pH = 7.4): 3.6019082
• Log P: 3.914823
• 摩尔折射率: 122.9946 cm^3
• 极化性: 42.935104 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.73
• LOG S: -2.02
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6