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

• ChemBase编号: 651644
• 分子式: C26H39N5O
• 平均质量: 437.62076
• 单一同位素质量: 437.31546089
• SMILES: c1(nc(on1)CN1CCC(N2CCN(CC2)CC)CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C26H39N5O/c1-3-29-16-18-31(19-17-29)23-10-14-30(15-11-23)20-24-27-25(28-32-24)26(12-4-5-13-26)22-8-6-21(2)7-9-22/h6-9,23H,3-5,10-20H2,1-2H3
• InChIKey: FLFZASWZUPOVKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22416447
• LogD (pH = 7.4): 2.9635813
• Log P: 4.417836
• 摩尔折射率: 142.1508 cm^3
• 极化性: 50.4154 Å^3
• 极化表面积: 48.64 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: 2.76
• LOG S: -2.55
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 5