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

• ChemBase编号: 587087
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(nc(on1)CN1CCC(CCN2C(=O)CCC2)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H32N4O2/c32-25-12-7-16-31(25)19-15-21-13-17-30(18-14-21)20-24-28-27(29-33-24)26(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,21,26H,7,12-20H2
• InChIKey: UEXFNTQRLLUISO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-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): 2.5821555
• LogD (pH = 7.4): 4.024811
• Log P: 4.2077737
• 摩尔折射率: 130.6732 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.97
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8