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

• ChemBase编号: 610978
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: c1(nc(on1)CN1C(CCN2C(=O)CCC2)CCCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C26H36N4O2/c1-20-9-11-21(12-10-20)26(14-3-4-15-26)25-27-23(32-28-25)19-30-16-5-2-7-22(30)13-18-29-17-6-8-24(29)31/h9-12,22H,2-8,13-19H2,1H3
• InChIKey: KHKHWAVSKIKADM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0534742
• LogD (pH = 7.4): 4.464257
• Log P: 4.6306205
• 摩尔折射率: 137.7642 cm^3
• 极化性: 48.5629 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 4.55
• LOG S: -3.91
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7