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

• ChemBase编号: 319251
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(noc1CN1CCC(C(=O)N2CCCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c25-20(24-11-5-2-6-12-24)17-9-13-23(14-10-17)15-18-21-19(22-26-18)16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15H2
• InChIKey: HJERHJWWWHBLBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(piperidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(piperidine-1-carbonyl)piperidine
• 别名: 1-[(3-phenyl-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): 1.0235447
• LogD (pH = 7.4): 2.5456896
• Log P: 2.7799177
• 摩尔折射率: 112.0944 cm^3
• 极化性: 39.088318 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.15
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4