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

• ChemBase编号: 428215
• 分子式: C26H37N5O2
• 平均质量: 451.60428
• 单一同位素质量: 451.29472545
• SMILES: c1(nc(on1)CN1CCC(N2CCCCC2)(C(=O)N)CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)N1CCCCC1
• InChI: InChI=1S/C26H37N5O2/c1-20-7-9-21(10-8-20)25(11-3-4-12-25)24-28-22(33-29-24)19-30-17-13-26(14-18-30,23(27)32)31-15-5-2-6-16-31/h7-10H,2-6,11-19H2,1H3,(H2,27,32)
• InChIKey: BJXNPOWUDFVZLJ-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-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.350049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7130374
• LogD (pH = 7.4): 2.6069014
• Log P: 3.8014488
• 摩尔折射率: 141.4407 cm^3
• 极化性: 50.09033 Å^3
• 极化表面积: 88.49 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: 1
• Log P: 3.51
• LOG S: -3.08
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6