1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(piperidine-1-carbonyl)piperidine

• ChemBase编号: 338422
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(nc(on1)CN1CCC(C(=O)N2CCCCC2)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H32N4O2/c32-27(31-16-8-3-9-17-31)23-14-18-30(19-15-23)20-24-28-26(29-33-24)25(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-2,4-7,10-13,23,25H,3,8-9,14-20H2
• InChIKey: QKNJYXHWDCWKQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(piperidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(piperidine-1-carbonyl)piperidine
• 别名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1-piperidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1590812
• LogD (pH = 7.4): 4.3477335
• Log P: 4.4365044
• 摩尔折射率: 130.6991 cm^3
• 极化性: 49.751343 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.18
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6